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

• ChemBase编号: 699123
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(Cc1c(=O)n(n(c1C)C)c1ccccc1)CC#Cc1ccccc1
• InChI: InChI=1S/C24H27N3O/c1-4-17-26(18-11-14-21-12-7-5-8-13-21)19-23-20(2)25(3)27(24(23)28)22-15-9-6-10-16-22/h5-10,12-13,15-16H,4,17-19H2,1-3H3
• InChIKey: LCWRYHDBVKQVIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-2-phenyl-4-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-2-phenyl-4-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}pyrazol-3-one
• 别名: 1,5-dimethyl-2-phenyl-4-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}-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): 1.6851819
• LogD (pH = 7.4): 3.4453042
• Log P: 4.1201453
• 摩尔折射率: 113.7925 cm^3
• 极化性: 43.83613 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.28
• 极化表面积: 30.17 Å^2
• 可自由旋转的化学键: 8