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

• ChemBase编号: 353155
• 分子式: C12H11ClF3N5O
• 平均质量: 333.6968496
• 单一同位素质量: 333.06042234
• SMILES: c1(c(c(n(n1)C)C(=O)NCc1ncc(nc1)C)Cl)C(F)(F)F
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1n(C)nc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C12H11ClF3N5O/c1-6-3-18-7(4-17-6)5-19-11(22)9-8(13)10(12(14,15)16)20-21(9)2/h3-4H,5H2,1-2H3,(H,19,22)
• InChIKey: LPUTZHCVYJGBLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.845253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.765122
• LogD (pH = 7.4): 0.7651356
• Log P: 0.76513714
• 摩尔折射率: 83.5886 cm^3
• 极化性: 26.554136 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4