4-[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 766158
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: n1(c(nc(n1)CC(C)C)c1cc(n2cnnc2)ncc1)c1cc(ccc1)C
• Canonical SMILES: CC(Cc1nn(c(n1)c1ccnc(c1)n1cnnc1)c1cccc(c1)C)C
• InChI: InChI=1S/C20H21N7/c1-14(2)9-18-24-20(27(25-18)17-6-4-5-15(3)10-17)16-7-8-21-19(11-16)26-12-22-23-13-26/h4-8,10-14H,9H2,1-3H3
• InChIKey: QMRRIXXPYVHLFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 4-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 4-[3-isobutyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7467687
• LogD (pH = 7.4): 3.747451
• Log P: 3.7474597
• 摩尔折射率: 128.4587 cm^3
• 极化性: 40.490025 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.49
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5