1-cyclopropyl-N-methyl-5-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 338653
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: N1(C(=O)CC(C(=O)N(Cc2cc(n[nH]2)c2sccc2)C)C1)C1CC1
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)c1cccs1)C)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C17H20N4O2S/c1-20(10-12-8-14(19-18-12)15-3-2-6-24-15)17(23)11-7-16(22)21(9-11)13-4-5-13/h2-3,6,8,11,13H,4-5,7,9-10H2,1H3,(H,18,19)
• InChIKey: CHLSCNBPSBYXEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-methyl-5-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-methyl-5-oxo-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}pyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-methyl-5-oxo-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.684391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8875472
• LogD (pH = 7.4): 0.8875722
• Log P: 0.88757473
• 摩尔折射率: 91.8989 cm^3
• 极化性: 36.13703 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.1
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5