N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 339342
• 分子式: C13H17N9O
• 平均质量: 315.33378
• 单一同位素质量: 315.15560621
• SMILES: c1(n2nnnc2)cc(n[nH]1)C(=O)Nc1c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)c1n[nH]c(c1)n1cnnn1)C
• InChI: InChI=1S/C13H17N9O/c1-3-4-5-21-12(9(2)7-15-21)16-13(23)10-6-11(18-17-10)22-8-14-19-20-22/h6-8H,3-5H2,1-2H3,(H,16,23)(H,17,18)
• InChIKey: JHQHNRWTJKFZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-5-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-3-carboxamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-5-(1H-tetrazol-1-yl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.915168
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2362871
• LogD (pH = 7.4): 1.2362217
• Log P: 1.2363517
• 摩尔折射率: 98.1666 cm^3
• 极化性: 30.388762 Å^3
• 极化表面积: 119.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.97
• 极化表面积: 119.2 Å^2
• 可自由旋转的化学键: 6