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

• ChemBase编号: 325762
• 分子式: C29H32N6O
• 平均质量: 480.60398
• 单一同位素质量: 480.26375967
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1C)CCc1cccnc1
• InChI: InChI=1S/C29H32N6O/c1-22-5-2-3-7-26(22)25-11-8-24(9-12-25)21-34-16-14-27-32-33-28(35(27)18-17-34)20-31-29(36)13-10-23-6-4-15-30-19-23/h2-9,11-12,15,19H,10,13-14,16-18,20-21H2,1H3,(H,31,36)
• InChIKey: SWMLQYHGGIIWCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-3-(pyridin-3-yl)propanamide
• 别名: N-({7-[(2'-methyl-4-biphenylyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.23874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5329319
• LogD (pH = 7.4): 2.3943415
• Log P: 3.1621885
• 摩尔折射率: 143.926 cm^3
• 极化性: 55.708225 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.54
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8