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

• ChemBase编号: 621332
• 分子式: C19H18N8
• 平均质量: 358.39982
• 单一同位素质量: 358.16544262
• SMILES: n1(nc(nc1Cc1ccc(n2nnnc2C)cc1)C1CC1)c1ncccc1
• Canonical SMILES: Cc1nnnn1c1ccc(cc1)Cc1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C19H18N8/c1-13-22-24-25-26(13)16-9-5-14(6-10-16)12-18-21-19(15-7-8-15)23-27(18)17-4-2-3-11-20-17/h2-6,9-11,15H,7-8,12H2,1H3
• InChIKey: MUDWIRNNIYYDLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropyl-5-{[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}-1H-1,2,4-triazol-1-yl)pyridine
• IUPAC传统名: 2-(3-cyclopropyl-5-{[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]methyl}-1,2,4-triazol-1-yl)pyridine
• 别名: 2-{3-cyclopropyl-5-[4-(5-methyl-1H-tetrazol-1-yl)benzyl]-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): 3.1616857
• LogD (pH = 7.4): 3.16179
• Log P: 3.1617913
• 摩尔折射率: 104.3122 cm^3
• 极化性: 38.118687 Å^3
• 极化表面积: 87.2 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: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.52
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5