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

• ChemBase编号: 443035
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1ccc(cc1)C)C(CC)C
• Canonical SMILES: CCC(N(Cc1c(C)n(n(c1=O)c1ccccc1)C)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C24H31N3O/c1-6-19(3)26(16-21-14-12-18(2)13-15-21)17-23-20(4)25(5)27(24(23)28)22-10-8-7-9-11-22/h7-15,19H,6,16-17H2,1-5H3
• InChIKey: YBTRLDLFFTWJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(butan-2-yl)[(4-methylphenyl)methyl]amino]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-({[(4-methylphenyl)methyl](sec-butyl)amino}methyl)-2-phenylpyrazol-3-one
• 别名: 4-{[sec-butyl(4-methylbenzyl)amino]methyl}-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): 1.25892
• LogD (pH = 7.4): 2.7019699
• Log P: 4.5762978
• 摩尔折射率: 117.6206 cm^3
• 极化性: 44.868073 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.05
• 极化表面积: 30.17 Å^2
• 可自由旋转的化学键: 7