3-methoxy-N-[1-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]propanamide

• ChemBase ID: 378675
• Molecular Formular: C20H29N5O2S
• Molecular Mass: 403.54156
• Monoisotopic Mass: 403.20419619
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(SC)cc1)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)SC)C
• InChI: InChI=1S/C20H29N5O2S/c1-15(21-19(26)9-13-27-2)20-23-22-18-8-10-24(11-12-25(18)20)14-16-4-6-17(28-3)7-5-16/h4-7,15H,8-14H2,1-3H3,(H,21,26)
• InChIKey: DWJFRBCABIMMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.975205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2137158
• LogD (pH = 7.4): 0.5435835
• Log P: 1.2001784
• Molar Refractivity: 114.9882 cm^3
• Polarizability: 43.538692 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.44
• LOG S: -3.17
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6