5-{1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 413275
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N)cc3)CCC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C20H20N4O2S/c1-12-4-2-5-13(10-12)18-14(11-22-23-18)20(26)24-9-3-6-15(24)16-7-8-17(27-16)19(21)25/h2,4-5,7-8,10-11,15H,3,6,9H2,1H3,(H2,21,25)(H,22,23)
• InChIKey: RRJWXAQATGQFIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-(1-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.7591
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.207889
• LogD (pH = 7.4): 3.2077298
• Log P: 3.2079182
• 摩尔折射率: 105.9988 cm^3
• 极化性: 40.421356 Å^3
• 极化表面积: 92.08 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: 2
• Log P: 3.08
• LOG S: -4.6
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 4