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

• ChemBase编号: 652411
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C21H28N4O2/c1-4-18-15-23(21(27)19-13-16(3)22-25(19)5-2)12-11-20(26)24(18)14-17-9-7-6-8-10-17/h6-10,13,18H,4-5,11-12,14-15H2,1-3H3
• InChIKey: XIUQBVPGGJZVRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(2-ethyl-5-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(1-ethyl-3-methyl-1H-pyrazol-5-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): 1.9546164
• LogD (pH = 7.4): 1.9547273
• Log P: 1.9547287
• 摩尔折射率: 117.0368 cm^3
• 极化性: 40.1468 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.91
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5