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

• ChemBase编号: 763634
• 分子式: C26H32N6O4
• 平均质量: 492.57008
• 单一同位素质量: 492.24850353
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)C(NC(=O)c1cnccc1)CC(C)C
• Canonical SMILES: COc1cc(CN2CCn3c(CC2)nnc3C(NC(=O)c2cccnc2)CC(C)C)cc2c1OCO2
• InChI: InChI=1S/C26H32N6O4/c1-17(2)11-20(28-26(33)19-5-4-7-27-14-19)25-30-29-23-6-8-31(9-10-32(23)25)15-18-12-21(34-3)24-22(13-18)35-16-36-24/h4-5,7,12-14,17,20H,6,8-11,15-16H2,1-3H3,(H,28,33)
• InChIKey: VIDSSMBRSCJEFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)pyridine-3-carboxamide
• IUPAC传统名: N-(1-{7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)pyridine-3-carboxamide
• 别名: N-(1-{7-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.786887
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.36617288
• LogD (pH = 7.4): 1.3570132
• Log P: 1.8652444
• 摩尔折射率: 135.4938 cm^3
• 极化性: 51.452785 Å^3
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.68
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 6