4-{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: 715805
• 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)c1c(cncc1)C
• Canonical SMILES: Cc1nn(c(n1)C)CC(c1nc(nn1c1ccncc1C)c1ccccc1)C
• InChI: InChI=1S/C21H23N7/c1-14-12-22-11-10-19(14)28-21(15(2)13-27-17(4)23-16(3)25-27)24-20(26-28)18-8-6-5-7-9-18/h5-12,15H,13H2,1-4H3
• InChIKey: MTVUDLDYBACALF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{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: 4-{5-[1-(dimethyl-1,2,4-triazol-1-yl)propan-2-yl]-3-phenyl-1,2,4-triazol-1-yl}-3-methylpyridine
• 别名: 4-{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): 2.9950514
• LogD (pH = 7.4): 3.5248835
• Log P: 3.9906862
• 摩尔折射率: 132.2453 cm^3
• 极化性: 42.075558 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