7-(propan-2-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 854552
• 分子式: C17H17N9O
• 平均质量: 363.37658
• 单一同位素质量: 363.15560621
• SMILES: c12n(c(cc(n1)C(=O)NCc1cc(c3nnn[nH]3)ccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C17H17N9O/c1-10(2)14-7-13(21-17-19-9-20-26(14)17)16(27)18-8-11-4-3-5-12(6-11)15-22-24-25-23-15/h3-7,9-10H,8H2,1-2H3,(H,18,27)(H,22,23,24,25)
• InChIKey: CNZGQZSPJRFGRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(propan-2-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-[3-(1H-tetrazol-5-yl)benzyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 4.2918224
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6750667
• LogD (pH = 7.4): 0.16635743
• Log P: 1.764809
• 摩尔折射率: 123.3281 cm^3
• 极化性: 36.616062 Å^3
• 极化表面积: 126.64 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: 7
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.89
• 极化表面积: 126.64 Å^2
• 可自由旋转的化学键: 5