2-{3-cyclopropyl-5-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-1,2,4-triazol-1-yl}-6-methylpyridine

• ChemBase编号: 454173
• 分子式: C19H18N8
• 平均质量: 358.39982
• 单一同位素质量: 358.16544262
• SMILES: n1(nc(nc1c1ccc(c2nn(nn2)C)cc1)C1CC1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)n1nc(nc1c1ccc(cc1)c1nnn(n1)C)C1CC1
• InChI: InChI=1S/C19H18N8/c1-12-4-3-5-16(20-12)27-19(21-17(24-27)13-6-7-13)15-10-8-14(9-11-15)18-22-25-26(2)23-18/h3-5,8-11,13H,6-7H2,1-2H3
• InChIKey: UBOHRKXEANQBED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-5-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-1,2,4-triazol-1-yl}-6-methylpyridine
• IUPAC传统名: 2-{3-cyclopropyl-5-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]-1,2,4-triazol-1-yl}-6-methylpyridine
• 别名: 2-{3-cyclopropyl-5-[4-(2-methyl-2H-tetrazol-5-yl)phenyl]-1H-1,2,4-triazol-1-yl}-6-methylpyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.416262
• LogD (pH = 7.4): 4.416554
• Log P: 4.416558
• 摩尔折射率: 136.0453 cm^3
• 极化性: 38.7989 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: 2.58
• LOG S: -4.02
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 4