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

• ChemBase ID: 817420
• Molecular Formular: C27H37N5O3
• Molecular Mass: 479.61438
• Monoisotopic Mass: 479.28964007
• SMILES: c1(n2c(nn1)CCN(Cc1cc(cc(c1)C)C)CC2)C(NC(=O)c1oc(cc1)COC)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1cc(C)cc(c1)C)CC(C)C
• InChI: InChI=1S/C27H37N5O3/c1-18(2)12-23(28-27(33)24-7-6-22(35-24)17-34-5)26-30-29-25-8-9-31(10-11-32(25)26)16-21-14-19(3)13-20(4)15-21/h6-7,13-15,18,23H,8-12,16-17H2,1-5H3,(H,28,33)
• InChIKey: SWVLAUCBJQRZMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.832756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0511954
• LogD (pH = 7.4): 2.813339
• Log P: 3.500222
• Molar Refractivity: 139.3385 cm^3
• Polarizability: 52.110832 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.0
• LOG S: -5.72
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7