5-(1-cyclobutanecarbonylpyrrolidin-2-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 824891
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: N1(C(=O)C2CCC2)C(c2sc(C(=O)NCc3c([nH]nc3C)C)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)C1CCC1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H26N4O2S/c1-12-15(13(2)23-22-12)11-21-19(25)18-9-8-17(27-18)16-7-4-10-24(16)20(26)14-5-3-6-14/h8-9,14,16H,3-7,10-11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: AYRATGRDKRVFPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclobutanecarbonylpyrrolidin-2-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(1-cyclobutanecarbonylpyrrolidin-2-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide
• 别名: 5-[1-(cyclobutylcarbonyl)-2-pyrrolidinyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.446788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3078647
• LogD (pH = 7.4): 2.3106563
• Log P: 2.310692
• 摩尔折射率: 106.7736 cm^3
• 极化性: 39.95682 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.42
• LOG S: -3.23
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5