N,1-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 673083
• 分子式: C17H16F3N5O
• 平均质量: 363.3370496
• 单一同位素质量: 363.13069482
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)C(F)(F)F)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C17H16F3N5O/c1-23(16(26)14-10-15(17(18,19)20)22-24(14)2)11-12-4-6-13(7-5-12)25-9-3-8-21-25/h3-10H,11H2,1-2H3
• InChIKey: XSJUVCZZZKOCMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6930325
• LogD (pH = 7.4): 2.6930892
• Log P: 2.69309
• 摩尔折射率: 102.2867 cm^3
• 极化性: 33.19584 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 1.31
• LOG S: -2.97
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5