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

• ChemBase编号: 494335
• 分子式: C21H19ClN4O
• 平均质量: 378.85476
• 单一同位素质量: 378.12473893
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1n(Cc2c(Cl)cccc2)ccn1
• Canonical SMILES: Clc1ccccc1Cn1ccnc1c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C21H19ClN4O/c1-15-19(21(27)26(24(15)2)17-9-4-3-5-10-17)20-23-12-13-25(20)14-16-8-6-7-11-18(16)22/h3-13H,14H2,1-2H3
• InChIKey: BLVHJQZJGXRVIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-chlorophenyl)methyl]-1H-imidazol-2-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{1-[(2-chlorophenyl)methyl]imidazol-2-yl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-[1-(2-chlorobenzyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6962304
• LogD (pH = 7.4): 3.6983018
• Log P: 3.6983283
• 摩尔折射率: 107.615 cm^3
• 极化性: 40.59378 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.37
• 极化表面积: 44.75 Å^2
• 可自由旋转的化学键: 4