N-[(4-chlorophenyl)(pyridin-3-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 335589
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: c1(C(=O)NC(c2cnccc2)c2ccc(cc2)Cl)cn(nc1)C(C)C
• Canonical SMILES: Clc1ccc(cc1)C(c1cccnc1)NC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C19H19ClN4O/c1-13(2)24-12-16(11-22-24)19(25)23-18(15-4-3-9-21-10-15)14-5-7-17(20)8-6-14/h3-13,18H,1-2H3,(H,23,25)
• InChIKey: GJWNZWDAMLWAFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(pyridin-3-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)(pyridin-3-yl)methyl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-[(4-chlorophenyl)(3-pyridinyl)methyl]-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.384243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0797708
• LogD (pH = 7.4): 3.1430054
• Log P: 3.1438909
• 摩尔折射率: 109.6472 cm^3
• 极化性: 37.407944 Å^3
• 极化表面积: 59.81 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: 3.34
• LOG S: -3.34
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5