4-{1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 696466
• 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)c1nnn(c1)Cc1n(C2CC2)cnc1
• Canonical SMILES: Cc1c(c2nnn(c2)Cc2cncn2C2CC2)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C20H21N7O/c1-14-19(20(28)27(24(14)2)16-6-4-3-5-7-16)18-12-25(23-22-18)11-17-10-21-13-26(17)15-8-9-15/h3-7,10,12-13,15H,8-9,11H2,1-2H3
• InChIKey: LJACDFVDXOXUJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{1-[(3-cyclopropylimidazol-4-yl)methyl]-1,2,3-triazol-4-yl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1H-1,2,3-triazol-4-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): 1.0167984
• LogD (pH = 7.4): 1.4803897
• Log P: 1.535139
• 摩尔折射率: 117.3101 cm^3
• 极化性: 39.388428 Å^3
• 极化表面积: 72.08 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: 4
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.89
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 5