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

• ChemBase编号: 624920
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: c1(c(C(=O)Nc2n(ncc2)C(CC)C)c(c(s1)C)C)n1nnnc1
• Canonical SMILES: CCC(n1nccc1NC(=O)c1c(sc(c1C)C)n1cnnn1)C
• InChI: InChI=1S/C15H19N7OS/c1-5-9(2)22-12(6-7-17-22)18-14(23)13-10(3)11(4)24-15(13)21-8-16-19-20-21/h6-9H,5H2,1-4H3,(H,18,23)
• InChIKey: FQFNGDHQXWIWNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-4,5-dimethyl-2-(1H-1,2,3,4-tetrazol-1-yl)thiophene-3-carboxamide
• IUPAC传统名: 4,5-dimethyl-N-[2-(sec-butyl)pyrazol-3-yl]-2-(1,2,3,4-tetrazol-1-yl)thiophene-3-carboxamide
• 别名: N-(1-sec-butyl-1H-pyrazol-5-yl)-4,5-dimethyl-2-(1H-tetrazol-1-yl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.549667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0212612
• LogD (pH = 7.4): 3.0213277
• Log P: 3.0213315
• 摩尔折射率: 106.7377 cm^3
• 极化性: 33.980595 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.6
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5