N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-N-(pyridin-2-ylmethyl)cyclopropanamine

• ChemBase编号: 603521
• 分子式: C19H19ClN4
• 平均质量: 338.83396
• 单一同位素质量: 338.12982431
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN(C1CC1)Cc1ncccc1
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CN(C1CC1)Cc1ccccn1
• InChI: InChI=1S/C19H19ClN4/c20-16-6-4-14(5-7-16)19-15(11-22-23-19)12-24(18-8-9-18)13-17-3-1-2-10-21-17/h1-7,10-11,18H,8-9,12-13H2,(H,22,23)
• InChIKey: AWSTWJAFLUIYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-N-(pyridin-2-ylmethyl)cyclopropanamine
• IUPAC传统名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-N-(pyridin-2-ylmethyl)cyclopropanamine
• 别名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-N-(pyridin-2-ylmethyl)cyclopropanamine

理论计算性质

JChem

• Acid pKa: 14.473175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1762302
• LogD (pH = 7.4): 3.684178
• Log P: 3.909784
• 摩尔折射率: 97.0018 cm^3
• 极化性: 38.663643 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -2.18
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6