N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 700350
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCC(c1cc(F)ccc1)O
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCC(c1cccc(c1)F)O
• InChI: InChI=1S/C16H20FN3O2/c1-3-7-20-11(2)14(9-19-20)16(22)18-10-15(21)12-5-4-6-13(17)8-12/h4-6,8-9,15,21H,3,7,10H2,1-2H3,(H,18,22)
• InChIKey: WULABJIDNKBGCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.535577
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7911096
• LogD (pH = 7.4): 1.7911532
• Log P: 1.791154
• 摩尔折射率: 94.1503 cm^3
• 极化性: 30.77778 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: 1.97
• LOG S: -3.11
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6