3-cyclopropyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 733132
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NC1CN(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C17H20N4O2S/c22-16(14-9-13(19-20-14)11-5-6-11)18-12-3-1-7-21(10-12)17(23)15-4-2-8-24-15/h2,4,8-9,11-12H,1,3,5-7,10H2,(H,18,22)(H,19,20)
• InChIKey: IXMWZJHHNJEKOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[1-(2-thienylcarbonyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.79

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.71196
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6609544
• LogD (pH = 7.4): 1.6590111
• Log P: 1.6610729
• 摩尔折射率: 92.6506 cm^3
• 极化性: 34.33772 Å^3
• 极化表面积: 78.09 Å^2