4-[3-cyclopropyl-5-(1H-1,2,3,4-tetrazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine

• ChemBase编号: 720981
• 分子式: C13H14N8
• 平均质量: 282.30386
• 单一同位素质量: 282.13414249
• SMILES: c1(n(nc(n1)C1CC1)c1c(cncc1)C)Cn1nnnc1
• Canonical SMILES: Cc1cnccc1n1nc(nc1Cn1cnnn1)C1CC1
• InChI: InChI=1S/C13H14N8/c1-9-6-14-5-4-11(9)21-12(7-20-8-15-18-19-20)16-13(17-21)10-2-3-10/h4-6,8,10H,2-3,7H2,1H3
• InChIKey: SWPCNSFUFVTSEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-cyclopropyl-5-(1H-1,2,3,4-tetrazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine
• IUPAC传统名: 4-[3-cyclopropyl-5-(1,2,3,4-tetrazol-1-ylmethyl)-1,2,4-triazol-1-yl]-3-methylpyridine
• 别名: 4-[3-cyclopropyl-5-(1H-tetrazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.030907225
• LogD (pH = 7.4): 0.5787651
• Log P: 1.023887
• 摩尔折射率: 89.9179 cm^3
• 极化性: 28.553936 Å^3
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.06
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 4