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

• ChemBase编号: 582860
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• 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/C23H26N4O2/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/h4-12,18H,3,13-16H2,1-2H3
• InChIKey: QRCOGBFFKFRKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(1-methyl-1H-indazole-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(1-methylindazole-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(1-methyl-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): 2.9512775
• LogD (pH = 7.4): 2.9512777
• Log P: 2.9512777
• 摩尔折射率: 123.7749 cm^3
• 极化性: 44.055214 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: 1.97
• LOG S: -3.73
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4