N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 406865
• 分子式: C19H17ClN4O
• 平均质量: 352.81748
• 单一同位素质量: 352.10908886
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCC1(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CNC(=O)c2[nH]nc(c2)c2ccncc2)CC1
• InChI: InChI=1S/C19H17ClN4O/c20-15-3-1-14(2-4-15)19(7-8-19)12-22-18(25)17-11-16(23-24-17)13-5-9-21-10-6-13/h1-6,9-11H,7-8,12H2,(H,22,25)(H,23,24)
• InChIKey: REAPCKACNJSCPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.338833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9746068
• LogD (pH = 7.4): 2.9786148
• Log P: 2.9835773
• 摩尔折射率: 97.4452 cm^3
• 极化性: 38.11752 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.0
• LOG S: -3.48
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5