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

• ChemBase编号: 583704
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c1([nH]nc(c1C)CC)C(=O)N(Cc1c(F)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]nc(c1C)CC)Cc1ccccc1F
• InChI: InChI=1S/C16H20FN3O2/c1-3-14-11(2)15(19-18-14)16(22)20(8-9-21)10-12-6-4-5-7-13(12)17/h4-7,21H,3,8-10H2,1-2H3,(H,18,19)
• InChIKey: TVEGRFHYWZZGHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.681911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0177114
• LogD (pH = 7.4): 2.0178003
• Log P: 2.0178237
• 摩尔折射率: 83.8756 cm^3
• 极化性: 30.78307 Å^3
• 极化表面积: 69.22 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: 1.12
• LOG S: -2.38
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6