4-benzyl-3-ethyl-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 822698
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C23H30N4O2/c1-3-18-16-26(14-13-21(28)27(18)15-17-9-5-4-6-10-17)23(29)22-19-11-7-8-12-20(19)25(2)24-22/h4-6,9-10,18H,3,7-8,11-16H2,1-2H3
• InChIKey: AUTSJWHWRUWJNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1487446
• LogD (pH = 7.4): 3.1487477
• Log P: 3.1487477
• 摩尔折射率: 124.9609 cm^3
• 极化性: 43.026752 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.69
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4