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

• ChemBase编号: 490087
• 分子式: C25H32N6O
• 平均质量: 432.56118
• 单一同位素质量: 432.26375967
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1C)C)C)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nnc2n1CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C25H32N6O/c1-18-13-20(3)22(14-19(18)2)17-30-10-8-23-28-29-24(31(23)12-11-30)16-27-25(32)7-6-21-5-4-9-26-15-21/h4-5,9,13-15H,6-8,10-12,16-17H2,1-3H3,(H,27,32)
• InChIKey: FVXHUJMIJJSWAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.25012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.015574987
• LogD (pH = 7.4): 1.8391681
• Log P: 2.541806
• 摩尔折射率: 128.8722 cm^3
• 极化性: 48.26108 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -4.57
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7