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

• ChemBase编号: 819279
• 分子式: C13H17N9OS
• 平均质量: 347.39878
• 单一同位素质量: 347.12767721
• SMILES: c12n(c(cc(n1)C(=O)NCCSc1n(nnn1)C)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCCSc1nnnn1C
• InChI: InChI=1S/C13H17N9OS/c1-8(2)10-6-9(17-12-15-7-16-22(10)12)11(23)14-4-5-24-13-18-19-20-21(13)3/h6-8H,4-5H2,1-3H3,(H,14,23)
• InChIKey: BMEORPUOCDNEFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.916404
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.99374366
• LogD (pH = 7.4): 0.9937442
• Log P: 0.9937443
• 摩尔折射率: 115.3543 cm^3
• 极化性: 33.12393 Å^3
• 极化表面积: 115.78 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: 7
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.09
• 极化表面积: 115.78 Å^2
• 可自由旋转的化学键: 6