4-chloro-1-methyl-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 782404
• 分子式: C14H17ClF3N5O
• 平均质量: 363.7658896
• 单一同位素质量: 363.10737253
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1n(ncc1Cl)C)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C14H17ClF3N5O/c1-8(5-19-13(24)12-10(15)6-20-22(12)3)7-23-11(14(16,17)18)4-9(2)21-23/h4,6,8H,5,7H2,1-3H3,(H,19,24)
• InChIKey: VGKAOKNYORDCGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2-methyl-N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)pyrazole-3-carboxamide
• 别名: 4-chloro-1-methyl-N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.318402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6971972
• LogD (pH = 7.4): 1.6975471
• Log P: 1.6975521
• 摩尔折射率: 106.3357 cm^3
• 极化性: 30.560215 Å^3
• 极化表面积: 64.74 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: 1.39
• LOG S: -3.04
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6