N-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 637205
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(c(c(n[nH]1)CC)C)NC(=O)c1sc(cc1)C1NCCC1
• Canonical SMILES: CCc1n[nH]c(c1C)NC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C15H20N4OS/c1-3-10-9(2)14(19-18-10)17-15(20)13-7-6-12(21-13)11-5-4-8-16-11/h6-7,11,16H,3-5,8H2,1-2H3,(H2,17,18,19,20)
• InChIKey: JPHLXXNXDWWITF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2H-pyrazol-3-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.406767
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.28011915
• LogD (pH = 7.4): 0.9089042
• Log P: 2.8731673
• 摩尔折射率: 85.925 cm^3
• 极化性: 31.962719 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.89
• LOG S: -3.04
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4