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

• ChemBase编号: 521610
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC(c1cc(F)ccc1)O
• Canonical SMILES: Fc1cccc(c1)C(CNC(=O)c1cc(nn1C)C(C)C)O
• InChI: InChI=1S/C16H20FN3O2/c1-10(2)13-8-14(20(3)19-13)16(22)18-9-15(21)11-5-4-6-12(17)7-11/h4-8,10,15,21H,9H2,1-3H3,(H,18,22)
• InChIKey: MSRVMENCBIZYNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)-2-hydroxyethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[2-(3-fluorophenyl)-2-hydroxyethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.836018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0070791
• LogD (pH = 7.4): 2.0071547
• Log P: 2.0071557
• 摩尔折射率: 93.3984 cm^3
• 极化性: 30.777102 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.43
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5