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

• ChemBase编号: 750325
• 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)cc(n[nH]1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C20H20N4O2S/c1-12-4-6-13(7-5-12)14-11-15(23-22-14)20(26)24-10-2-3-16(24)17-8-9-18(27-17)19(21)25/h4-9,11,16H,2-3,10H2,1H3,(H2,21,25)(H,22,23)
• InChIKey: RNSIQHUONKDGIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.401179
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1278458
• LogD (pH = 7.4): 3.1237156
• Log P: 3.1279192
• 摩尔折射率: 105.8763 cm^3
• 极化性: 40.42052 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