2-(pyridin-4-yl)-4-(1-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)pyridine

• ChemBase编号: 332578
• 分子式: C23H22N6
• 平均质量: 382.46098
• 单一同位素质量: 382.19059473
• SMILES: n1(ncnc1)c1ccc(CN2CC(c3cc(ncc3)c3ccncc3)CC2)cc1
• Canonical SMILES: n1ccc(cc1)c1nccc(c1)C1CCN(C1)Cc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C23H22N6/c1-3-22(29-17-25-16-27-29)4-2-18(1)14-28-12-8-21(15-28)20-7-11-26-23(13-20)19-5-9-24-10-6-19/h1-7,9-11,13,16-17,21H,8,12,14-15H2
• InChIKey: LBHOVFUCHZCMLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-4-(1-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)pyridine
• IUPAC传统名: 2-(pyridin-4-yl)-4-(1-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)pyridine
• 别名: 4-{1-[4-(1H-1,2,4-triazol-1-yl)benzyl]pyrrolidin-3-yl}-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6381419
• LogD (pH = 7.4): 0.59100765
• Log P: 2.8162465
• 摩尔折射率: 114.6945 cm^3
• 极化性: 45.25905 Å^3
• 极化表面积: 59.73 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: 2.94
• LOG S: -3.49
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5