N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 623939
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c1(C(=O)NC(c2ccc(cc2)F)CO)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(c1ccc(cc1)F)CO
• InChI: InChI=1S/C16H20FN3O2/c1-3-8-20-11(2)14(9-18-20)16(22)19-15(10-21)12-4-6-13(17)7-5-12/h4-7,9,15,21H,3,8,10H2,1-2H3,(H,19,22)
• InChIKey: JPKAQHMOMINQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.792128
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7911097
• LogD (pH = 7.4): 1.7911533
• Log P: 1.791154
• 摩尔折射率: 94.1503 cm^3
• 极化性: 30.779259 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.45
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6