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

• ChemBase编号: 730182
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Cc1ccc(cc1C)NC1CCCN(C1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C25H32N4O/c1-18-12-13-21(15-19(18)2)26-22-9-8-14-28(16-22)17-24-20(3)27(4)29(25(24)30)23-10-6-5-7-11-23/h5-7,10-13,15,22,26H,8-9,14,16-17H2,1-4H3
• InChIKey: JOHMLWSSQFTPDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-({3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}methyl)-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-({3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}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): 0.6973786
• LogD (pH = 7.4): 2.3586805
• Log P: 3.8094041
• 摩尔折射率: 125.8518 cm^3
• 极化性: 47.026237 Å^3
• 极化表面积: 38.82 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: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -5.43
• 极化表面积: 42.2 Å^2
• 可自由旋转的化学键: 5