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

• ChemBase编号: 653695
• 分子式: C28H38N4O
• 平均质量: 446.62752
• 单一同位素质量: 446.30456186
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CNC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NCc1c(C)n(n(c1=O)c1ccccc1)C)C
• InChI: InChI=1S/C28H38N4O/c1-21(2)17-23-12-14-24(15-13-23)19-31-16-8-9-25(20-31)29-18-27-22(3)30(4)32(28(27)33)26-10-6-5-7-11-26/h5-7,10-15,21,25,29H,8-9,16-20H2,1-4H3
• InChIKey: GWRHBECGUVLAJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)amino]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-{[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)amino]methyl}-2-phenylpyrazol-3-one
• 别名: 4-({[1-(4-isobutylbenzyl)-3-piperidinyl]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: 1
• LogD (pH = 5.5): 0.57185054
• LogD (pH = 7.4): 2.91652
• Log P: 4.5577097
• 摩尔折射率: 137.6154 cm^3
• 极化性: 53.03421 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.17
• LOG S: -4.84
• 极化表面积: 42.2 Å^2
• 可自由旋转的化学键: 7