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

• ChemBase编号: 433672
• 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(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1c(C)n(n(c1=O)c1ccccc1)C)Cc1ccccn1)C
• InChI: InChI=1S/C22H28N4O/c1-17(2)14-25(15-19-10-8-9-13-23-19)16-21-18(3)24(4)26(22(21)27)20-11-6-5-7-12-20/h5-13,17H,14-16H2,1-4H3
• InChIKey: DJNBCAUWIRBSLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}-2-phenylpyrazol-3-one
• 别名: 4-{[isobutyl(pyridin-2-ylmethyl)amino]methyl}-1,5-dimethyl-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): 0.58420664
• LogD (pH = 7.4): 2.3178105
• Log P: 2.8750734
• 摩尔折射率: 109.9531 cm^3
• 极化性: 42.179977 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.02
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 7