4-chloro-N,1-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 584364
• 分子式: C13H16ClF3N6O
• 平均质量: 364.7539496
• 单一同位素质量: 364.1026215
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N(Cc1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1CN(C(=O)c1n(C)nc(c1Cl)C(F)(F)F)C
• InChI: InChI=1S/C13H16ClF3N6O/c1-4-5-23-7-18-19-8(23)6-21(2)12(24)10-9(14)11(13(15,16)17)20-22(10)3/h7H,4-6H2,1-3H3
• InChIKey: LIRBIYKRLJBSHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3084493
• LogD (pH = 7.4): 1.3085657
• Log P: 1.3085672
• 摩尔折射率: 95.3971 cm^3
• 极化性: 29.80301 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.28
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5