N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-5-(1H-imidazol-2-yl)thiophene-2-carboxamide

• ChemBase编号: 572380
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)c1sc(c2ncc[nH]2)cc1
• Canonical SMILES: CCC(n1nccc1NC(=O)c1ccc(s1)c1ncc[nH]1)C
• InChI: InChI=1S/C15H17N5OS/c1-3-10(2)20-13(6-7-18-20)19-15(21)12-5-4-11(22-12)14-16-8-9-17-14/h4-10H,3H2,1-2H3,(H,16,17)(H,19,21)
• InChIKey: CIGBQHOBIAXSER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-5-(1H-imidazol-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1H-imidazol-2-yl)-N-[2-(sec-butyl)pyrazol-3-yl]thiophene-2-carboxamide
• 别名: N-(1-sec-butyl-1H-pyrazol-5-yl)-5-(1H-imidazol-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.489312
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3881128
• LogD (pH = 7.4): 2.6879194
• Log P: 2.6940746
• 摩尔折射率: 108.17 cm^3
• 极化性: 32.816803 Å^3
• 极化表面积: 75.6 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: 2.4
• LOG S: -3.55
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5