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

• ChemBase编号: 747589
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1c(ccs1)C)CC(C)C
• Canonical SMILES: CC(CN(Cc1c(C)n(n(c1=O)c1ccccc1)C)Cc1sccc1C)C
• InChI: InChI=1S/C22H29N3OS/c1-16(2)13-24(15-21-17(3)11-12-27-21)14-20-18(4)23(5)25(22(20)26)19-9-7-6-8-10-19/h6-12,16H,13-15H2,1-5H3
• InChIKey: OREDXCPOVSINJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-{[(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}-2-phenylpyrazol-3-one
• 别名: 4-({isobutyl[(3-methyl-2-thienyl)methyl]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): 1.0807686
• LogD (pH = 7.4): 2.4423537
• Log P: 4.437577
• 摩尔折射率: 114.5633 cm^3
• 极化性: 43.475197 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: 3.54
• LOG S: -5.02
• 极化表面积: 30.17 Å^2
• 可自由旋转的化学键: 7