4-chloro-1-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 595777
• 分子式: C15H16ClF3N4O
• 平均质量: 360.7619496
• 单一同位素质量: 360.09647349
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1n(C)nc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C15H16ClF3N4O/c1-8-5-4-6-20-10(8)7-9(2)21-14(24)12-11(16)13(15(17,18)19)22-23(12)3/h4-6,9H,7H2,1-3H3,(H,21,24)
• InChIKey: PJAKYHONHWTRIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-1-methyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.140649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.889166
• LogD (pH = 7.4): 3.0165322
• Log P: 3.0184486
• 摩尔折射率: 95.3134 cm^3
• 极化性: 30.939957 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: 1.52
• LOG S: -1.83
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4