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

• ChemBase编号: 652729
• 分子式: C18H15N7O2
• 平均质量: 361.3574
• 单一同位素质量: 361.12872276
• SMILES: c1(n(nc(n1)C)c1cc2c(OCO2)cc1)Cc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: Cc1nc(n(n1)c1ccc2c(c1)OCO2)Cc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C18H15N7O2/c1-11-20-17(8-16-21-18(23-22-16)12-3-2-6-19-9-12)25(24-11)13-4-5-14-15(7-13)27-10-26-14/h2-7,9H,8,10H2,1H3,(H,21,22,23)
• InChIKey: TXXANOZHZSTPOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8501678
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7144544
• LogD (pH = 7.4): 2.5956063
• Log P: 2.7232282
• 摩尔折射率: 108.7406 cm^3
• 极化性: 37.419685 Å^3
• 极化表面积: 103.63 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: 7
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.3
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 4