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

• ChemBase编号: 326894
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(CCc1c(ncs1)C)C
• Canonical SMILES: CN(Cc1c(C)n(n(c1=O)c1ccccc1)C)CCc1scnc1C
• InChI: InChI=1S/C19H24N4OS/c1-14-18(25-13-20-14)10-11-21(3)12-17-15(2)22(4)23(19(17)24)16-8-6-5-7-9-16/h5-9,13H,10-12H2,1-4H3
• InChIKey: ZVNKHMHXCSPFDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0992178
• LogD (pH = 7.4): 0.5814162
• Log P: 1.9782344
• 摩尔折射率: 103.3374 cm^3
• 极化性: 38.832085 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.05
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 6