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

• ChemBase编号: 745797
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c1(c2n(Cc3n4c(nn3)CCC4)ccn2)c(n2nccc2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)c1nccn1Cc1nnc2n1CCC2)n1cccn1
• InChI: InChI=1S/C19H19N7/c1-14-5-6-16(26-10-3-7-21-26)15(12-14)19-20-8-11-24(19)13-18-23-22-17-4-2-9-25(17)18/h3,5-8,10-12H,2,4,9,13H2,1H3
• InChIKey: UWLLSAKNVQDGIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazole
• IUPAC传统名: 2-[5-methyl-2-(pyrazol-1-yl)phenyl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazole
• 别名: 3-({2-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5288931
• LogD (pH = 7.4): 1.9824058
• Log P: 1.9949236
• 摩尔折射率: 111.7573 cm^3
• 极化性: 38.17791 Å^3
• 极化表面积: 66.35 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: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.19
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 4