4-chloro-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 416996
• 分子式: C13H13ClFN3O2
• 平均质量: 297.7126232
• 单一同位素质量: 297.06803257
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NC(c1ccc(cc1)F)CO
• Canonical SMILES: OCC(c1ccc(cc1)F)NC(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C13H13ClFN3O2/c1-18-6-10(14)12(17-18)13(20)16-11(7-19)8-2-4-9(15)5-3-8/h2-6,11,19H,7H2,1H3,(H,16,20)
• InChIKey: VHXWXOCBOMPMPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.455583
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7021567
• LogD (pH = 7.4): 1.7021235
• Log P: 1.7021574
• 摩尔折射率: 84.1608 cm^3
• 极化性: 27.357561 Å^3
• 极化表面积: 67.15 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: 0.75
• LOG S: -2.01
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4