5-(methoxymethyl)-N-[3-methyl-1-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide

• ChemBase ID: 819264
• Molecular Formular: C26H35N5O3S
• Molecular Mass: 497.6528
• Monoisotopic Mass: 497.24606101
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(SC)cc1)C(NC(=O)c1oc(cc1)COC)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)SC)CC(C)C
• InChI: InChI=1S/C26H35N5O3S/c1-18(2)15-22(27-26(32)23-10-7-20(34-23)17-33-3)25-29-28-24-11-12-30(13-14-31(24)25)16-19-5-8-21(35-4)9-6-19/h5-10,18,22H,11-17H2,1-4H3,(H,27,32)
• InChIKey: RCYGVPXXCISDLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-N-[3-methyl-1-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide
• IUPAC Traditional name: 5-(methoxymethyl)-N-[3-methyl-1-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide
• Synonyms: 5-(methoxymethyl)-N-(3-methyl-1-{7-[4-(methylthio)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.832756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6877318
• LogD (pH = 7.4): 2.445027
• Log P: 3.1015964
• Molar Refractivity: 142.015 cm^3
• Polarizability: 53.469135 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.56
• LOG S: -5.37
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7