2-{5-[1-(dimethyl-1H-1,2,4-triazol-1-yl)propan-2-yl]-3-phenyl-1H-1,2,4-triazol-1-yl}-3-methylpyridine

• ChemBase编号: 785303
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: n1(c(nc(n1)c1ccccc1)C(Cn1nc(nc1C)C)C)c1ncccc1C
• Canonical SMILES: Cc1nc(n(n1)CC(c1nc(nn1c1ncccc1C)c1ccccc1)C)C
• InChI: InChI=1S/C21H23N7/c1-14-9-8-12-22-20(14)28-21(15(2)13-27-17(4)23-16(3)25-27)24-19(26-28)18-10-6-5-7-11-18/h5-12,15H,13H2,1-4H3
• InChIKey: QHQUPXNTBRSLJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(dimethyl-1H-1,2,4-triazol-1-yl)propan-2-yl]-3-phenyl-1H-1,2,4-triazol-1-yl}-3-methylpyridine
• IUPAC传统名: 2-{5-[1-(dimethyl-1,2,4-triazol-1-yl)propan-2-yl]-3-phenyl-1,2,4-triazol-1-yl}-3-methylpyridine
• 别名: 2-{5-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-1-methylethyl]-3-phenyl-1H-1,2,4-triazol-1-yl}-3-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.615999
• LogD (pH = 7.4): 4.617048
• Log P: 4.617061
• 摩尔折射率: 132.5588 cm^3
• 极化性: 41.402725 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: 3.31
• LOG S: -4.75
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5