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

• ChemBase编号: 610747
• 分子式: C22H23ClN4O
• 平均质量: 394.89722
• 单一同位素质量: 394.15603906
• SMILES: n1(ncc(c1)CN1CCC(=O)N(Cc2cc(Cl)ccc2)CC1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CCC1=O)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H23ClN4O/c23-20-6-4-5-18(13-20)16-26-12-11-25(10-9-22(26)28)15-19-14-24-27(17-19)21-7-2-1-3-8-21/h1-8,13-14,17H,9-12,15-16H2
• InChIKey: RSSKTTOLUSBEKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chlorophenyl)methyl]-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-chlorophenyl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(3-chlorobenzyl)-1-[(1-phenyl-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): 1.3281475
• LogD (pH = 7.4): 3.0344808
• Log P: 3.5128596
• 摩尔折射率: 112.8104 cm^3
• 极化性: 43.753757 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -1.64
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5