2-{3-cyclopropyl-5-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 636064
• 分子式: C17H14N8
• 平均质量: 330.34666
• 单一同位素质量: 330.13414249
• SMILES: n1(nc(nc1c1ccc(n2nnnc2)cc1)C1CC1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1nc(nc1c1ccc(cc1)n1cnnn1)C1CC1
• InChI: InChI=1S/C17H14N8/c1-2-10-18-15(3-1)25-17(20-16(21-25)12-4-5-12)13-6-8-14(9-7-13)24-11-19-22-23-24/h1-3,6-12H,4-5H2
• InChIKey: YVQUOHBBMHFMMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9610763
• LogD (pH = 7.4): 2.9611464
• Log P: 2.961147
• 摩尔折射率: 105.8105 cm^3
• 极化性: 35.266926 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: 2.11
• LOG S: -3.41
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 4