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

• ChemBase编号: 775899
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1c(ccs1)C)C
• Canonical SMILES: CN(Cc1c(C)n(n(c1=O)c1ccccc1)C)Cc1sccc1C
• InChI: InChI=1S/C19H23N3OS/c1-14-10-11-24-18(14)13-20(3)12-17-15(2)21(4)22(19(17)23)16-8-6-5-7-9-16/h5-11H,12-13H2,1-4H3
• InChIKey: TUUVWXHQYLSFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-({methyl[(3-methyl-2-thienyl)methyl]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): 0.29165617
• LogD (pH = 7.4): 2.0370476
• Log P: 3.1932735
• 摩尔折射率: 100.8191 cm^3
• 极化性: 37.94617 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.47
• 极化表面积: 30.17 Å^2
• 可自由旋转的化学键: 5