N-({7-[2-(2-chlorophenyl)acetyl]-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: 393360
• 分子式: C23H25ClN6O2
• 平均质量: 452.9366
• 单一同位素质量: 452.17275175
• SMILES: n12c(nnc1CCN(C(=O)Cc1c(Cl)cccc1)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)C(=O)Cc1ccccc1Cl)CCc1cccnc1
• InChI: InChI=1S/C23H25ClN6O2/c24-19-6-2-1-5-18(19)14-23(32)29-11-9-20-27-28-21(30(20)13-12-29)16-26-22(31)8-7-17-4-3-10-25-15-17/h1-6,10,15H,7-9,11-14,16H2,(H,26,31)
• InChIKey: FVXJNICZZBAJHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2-chlorophenyl)acetyl]-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-[2-(2-chlorophenyl)acetyl]-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-chlorophenyl)acetyl]-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: 13.021228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8503798
• LogD (pH = 7.4): 0.94102377
• Log P: 0.9423476
• 摩尔折射率: 122.9339 cm^3
• 极化性: 46.550297 Å^3
• 极化表面积: 93.01 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: 1.2
• LOG S: -4.87
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7