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

• ChemBase编号: 559705
• 分子式: C18H15F3N4O2
• 平均质量: 376.3325096
• 单一同位素质量: 376.1147104
• SMILES: c1(C(=O)NC(C(F)(F)F)c2cnccc2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H15F3N4O2/c1-27-13-6-2-4-11(8-13)15-14(10-23-25-15)17(26)24-16(18(19,20)21)12-5-3-7-22-9-12/h2-10,16H,1H3,(H,23,25)(H,24,26)
• InChIKey: DBTIJDQOVXXSLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6705265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6877131
• LogD (pH = 7.4): 2.745674
• Log P: 2.7488146
• 摩尔折射率: 92.5239 cm^3
• 极化性: 35.0415 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.61
• LOG S: -2.87
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6