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

• ChemBase编号: 822146
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1nc(cs1)C)C
• Canonical SMILES: CN(Cc1c(C)n(n(c1=O)c1ccccc1)C)Cc1scc(n1)C
• InChI: InChI=1S/C18H22N4OS/c1-13-12-24-17(19-13)11-20(3)10-16-14(2)21(4)22(18(16)23)15-8-6-5-7-9-15/h5-9,12H,10-11H2,1-4H3
• InChIKey: YBFGDIWXIJJHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]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): 0.28410506
• LogD (pH = 7.4): 1.5269876
• Log P: 1.6303003
• 摩尔折射率: 98.0149 cm^3
• 极化性: 37.07195 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.8
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5