3-cyclopropyl-5-({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-1-phenyl-1H-1,2,4-triazole

• ChemBase编号: 387807
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c12n(nc(n1)Cc1nc(nn1c1ccccc1)C1CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)Cc1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C19H19N7/c1-12-10-13(2)25-19(20-12)21-16(23-25)11-17-22-18(14-8-9-14)24-26(17)15-6-4-3-5-7-15/h3-7,10,14H,8-9,11H2,1-2H3
• InChIKey: AMJIMLNWPYNTBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-1-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}methyl)-1-phenyl-1,2,4-triazole
• 别名: 2-[(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0434337
• LogD (pH = 7.4): 4.043468
• Log P: 4.0434685
• 摩尔折射率: 111.729 cm^3
• 极化性: 37.307293 Å^3
• 极化表面积: 73.79 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.29
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 4