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

• ChemBase编号: 389418
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1n(Cc2n3c(nn2)CCC3)ccn1
• Canonical SMILES: Cc1c(c2nccn2Cc2nnc3n2CCC3)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C20H21N7O/c1-14-18(20(28)27(24(14)2)15-7-4-3-5-8-15)19-21-10-12-25(19)13-17-23-22-16-9-6-11-26(16)17/h3-5,7-8,10,12H,6,9,11,13H2,1-2H3
• InChIKey: CVLOHAFEJIRJOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6590294
• LogD (pH = 7.4): 0.6622313
• Log P: 0.6622722
• 摩尔折射率: 107.5409 cm^3
• 极化性: 39.3171 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.26
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 4