4-[(3-chlorophenyl)methyl]-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 485300
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(c(nn(c1)C)C)CN1CCC(=O)N(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CCC1=O)Cc1cn(nc1C)C
• InChI: InChI=1S/C18H23ClN4O/c1-14-16(12-21(2)20-14)13-22-7-6-18(24)23(9-8-22)11-15-4-3-5-17(19)10-15/h3-5,10,12H,6-9,11,13H2,1-2H3
• InChIKey: OQONMHVHEGGISM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chlorophenyl)methyl]-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-chlorophenyl)methyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(3-chlorobenzyl)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-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): -0.3838556
• LogD (pH = 7.4): 1.3662423
• Log P: 1.9862713
• 摩尔折射率: 107.9436 cm^3
• 极化性: 37.01063 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -0.53
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4