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

• ChemBase编号: 841210
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-16-11-12-23-19(13-16)14-17(2)24(4)15-21-18(3)25(5)26(22(21)27)20-9-7-6-8-10-20/h6-13,17H,14-15H2,1-5H3
• InChIKey: ADWMTJIUFKJQKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-({methyl[1-methyl-2-(4-methylpyridin-2-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): -0.41703314
• LogD (pH = 7.4): 1.2360874
• Log P: 2.7977796
• 摩尔折射率: 110.3683 cm^3
• 极化性: 42.024246 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: 1.4
• LOG S: -1.75
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 6