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

• ChemBase编号: 449839
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1c(F)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(nn1C)CCC)Cc1ccccc1F
• InChI: InChI=1S/C17H22FN3O2/c1-3-6-14-11-16(20(2)19-14)17(23)21(9-10-22)12-13-7-4-5-8-15(13)18/h4-5,7-8,11,22H,3,6,9-10,12H2,1-2H3
• InChIKey: WNXXUPJUGKJCRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0725586
• LogD (pH = 7.4): 2.0726461
• Log P: 2.072647
• 摩尔折射率: 98.6514 cm^3
• 极化性: 32.611256 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.43
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7