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

• ChemBase编号: 820433
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: n12c(nnc1CCN(CC2)CC1CCCCC1)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)CC1CCCCC1)C)CCc1ccccc1
• InChI: InChI=1S/C24H35N5O/c1-19(25-23(30)13-12-20-8-4-2-5-9-20)24-27-26-22-14-15-28(16-17-29(22)24)18-21-10-6-3-7-11-21/h2,4-5,8-9,19,21H,3,6-7,10-18H2,1H3,(H,25,30)
• InChIKey: OSAZWIGVQVQFPI-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}-3-phenylpropanamide
• 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}-3-phenylpropanamide
• 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}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.2192135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04853569
• LogD (pH = 7.4): 1.6985495
• Log P: 3.1777887
• 摩尔折射率: 121.5318 cm^3
• 极化性: 46.439575 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.77
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7