N-{1-[7-(cyclohexylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methylbenzamide

• ChemBase编号: 348795
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(n2c(nn1)CCN(CC2)CC1CCCCC1)C(NC(=O)c1c(C)cccc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)CC1CCCCC1)NC(=O)c1ccccc1C
• InChI: InChI=1S/C23H33N5O/c1-17-8-6-7-11-20(17)23(29)24-18(2)22-26-25-21-12-13-27(14-15-28(21)22)16-19-9-4-3-5-10-19/h6-8,11,18-19H,3-5,9-10,12-16H2,1-2H3,(H,24,29)
• InChIKey: FLFZAFYSVNJKSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(cyclohexylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methylbenzamide
• IUPAC传统名: N-{1-[7-(cyclohexylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methylbenzamide
• 别名: N-{1-[7-(cyclohexylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.265642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13722819
• LogD (pH = 7.4): 1.7872465
• Log P: 3.2664762
• 摩尔折射率: 117.9206 cm^3
• 极化性: 44.302044 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.92
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5