4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazole

• ChemBase编号: 488708
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c1(c2c(n3nccc3)cc(cc2C)C)nnn(c1)Cc1n2c(nn1)CCC2
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)c1nnn(c1)Cc1nnc2n1CCC2
• InChI: InChI=1S/C19H20N8/c1-13-9-14(2)19(16(10-13)27-8-4-6-20-27)15-11-25(24-21-15)12-18-23-22-17-5-3-7-26(17)18/h4,6,8-11H,3,5,7,12H2,1-2H3
• InChIKey: NOTOGPUYFPAXCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,2,3-triazole
• 别名: 3-({4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4574594
• LogD (pH = 7.4): 2.4584165
• Log P: 2.4584286
• 摩尔折射率: 115.87 cm^3
• 极化性: 39.747414 Å^3
• 极化表面积: 79.24 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: 1.83
• LOG S: -3.39
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 4