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

• ChemBase编号: 691772
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CCC(=O)N(CC2CC2)CC1
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CN1CCC(=O)N(CC1)CC1CC1
• InChI: InChI=1S/C19H23ClN4O/c20-17-5-3-15(4-6-17)19-16(11-21-22-19)13-23-8-7-18(25)24(10-9-23)12-14-1-2-14/h3-6,11,14H,1-2,7-10,12-13H2,(H,21,22)
• InChIKey: OJUDFGIYAUELAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-(cyclopropylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-(cyclopropylmethyl)-1,4-diazepan-5-one
• 别名: 1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-(cyclopropylmethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.4734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14142773
• LogD (pH = 7.4): 1.9149795
• Log P: 2.8204048
• 摩尔折射率: 100.2297 cm^3
• 极化性: 39.635983 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 3.38
• LOG S: -1.9
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5