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

• ChemBase编号: 689832
• 分子式: C19H18N8
• 平均质量: 358.39982
• 单一同位素质量: 358.16544262
• SMILES: c1(n(nc(n1)C1CC1)c1ncccc1)C(n1nnnc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CC(c1nc(nn1c1ccccn1)C1CC1)n1cnnn1
• InChI: InChI=1S/C19H18N8/c1-2-6-14(7-3-1)12-16(26-13-21-24-25-26)19-22-18(15-9-10-15)23-27(19)17-8-4-5-11-20-17/h1-8,11,13,15-16H,9-10,12H2
• InChIKey: KJZMGWQMUWOYQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-5-[2-phenyl-1-(1H-1,2,3,4-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{3-cyclopropyl-5-[2-phenyl-1-(1,2,3,4-tetrazol-1-yl)ethyl]-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{3-cyclopropyl-5-[2-phenyl-1-(1H-tetrazol-1-yl)ethyl]-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): 3.325257
• LogD (pH = 7.4): 3.325307
• Log P: 3.3253074
• 摩尔折射率: 114.3031 cm^3
• 极化性: 37.458897 Å^3
• 极化表面积: 87.2 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: 0
• Log P: 2.32
• LOG S: -3.79
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6