4-chloro-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 318348
• 分子式: C11H8ClF3N4O
• 平均质量: 304.6556296
• 单一同位素质量: 304.03387324
• SMILES: c1(C(=O)NC(C(F)(F)F)c2cnccc2)c(c[nH]n1)Cl
• Canonical SMILES: O=C(c1n[nH]cc1Cl)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C11H8ClF3N4O/c12-7-5-17-19-8(7)10(20)18-9(11(13,14)15)6-2-1-3-16-4-6/h1-5,9H,(H,17,19)(H,18,20)
• InChIKey: FBBDRMOTMYRIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 4-chloro-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.16224
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8021716
• LogD (pH = 7.4): 1.8550972
• Log P: 1.8633052
• 摩尔折射率: 65.7293 cm^3
• 极化性: 23.884996 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 0.82
• LOG S: -0.82
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4