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

• ChemBase编号: 610380
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC(c1cnccc1)c1ccc(cc1)Cl
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NC(c1ccc(cc1)Cl)c1cccnc1
• InChI: InChI=1S/C20H21ClN4O/c1-3-5-17-12-18(25(2)24-17)20(26)23-19(15-6-4-11-22-13-15)14-7-9-16(21)10-8-14/h4,6-13,19H,3,5H2,1-2H3,(H,23,26)
• InChIKey: YYPRSDGEFLYBEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.411369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5027854
• LogD (pH = 7.4): 3.5660975
• Log P: 3.5669837
• 摩尔折射率: 114.1767 cm^3
• 极化性: 39.16923 Å^3
• 极化表面积: 59.81 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: 3.36
• LOG S: -3.46
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6