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

• ChemBase编号: 519154
• 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(Cc1cnccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1c(=O)n(n(c1C)C)c1ccccc1)Cc1cccnc1)C
• InChI: InChI=1S/C22H28N4O/c1-5-17(2)25(15-19-10-9-13-23-14-19)16-21-18(3)24(4)26(22(21)27)20-11-7-6-8-12-20/h6-14,17H,5,15-16H2,1-4H3
• InChIKey: HMDNBGIAWXNIPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(butan-2-yl)(pyridin-3-ylmethyl)amino]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-2-phenyl-4-{[(pyridin-3-ylmethyl)(sec-butyl)amino]methyl}pyrazol-3-one
• 别名: 4-{[sec-butyl(pyridin-3-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): -0.12311768
• LogD (pH = 7.4): 1.6042091
• Log P: 2.8452039
• 摩尔折射率: 110.4225 cm^3
• 极化性: 42.17912 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: 1.63
• LOG S: -1.95
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 7