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

• ChemBase编号: 704571
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(C1CCSCC1)C
• Canonical SMILES: CN(C1CCSCC1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C18H25N3OS/c1-14-17(13-19(2)15-9-11-23-12-10-15)18(22)21(20(14)3)16-7-5-4-6-8-16/h4-8,15H,9-13H2,1-3H3
• InChIKey: ROOMUKBMQDTAIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[methyl(thian-4-yl)amino]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-{[methyl(thian-4-yl)amino]methyl}-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}-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): -1.4196423
• LogD (pH = 7.4): 0.027983408
• Log P: 1.8951579
• 摩尔折射率: 98.7285 cm^3
• 极化性: 37.648804 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.13
• 极化表面积: 30.17 Å^2
• 可自由旋转的化学键: 4