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

• ChemBase编号: 345472
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(Cc1c(C)n(n(c1=O)c1ccccc1)C)CCN1CCCCCC1
• InChI: InChI=1S/C22H34N4O/c1-4-24(16-17-25-14-10-5-6-11-15-25)18-21-19(2)23(3)26(22(21)27)20-12-8-7-9-13-20/h7-9,12-13H,4-6,10-11,14-18H2,1-3H3
• InChIKey: JWKJZTIMTPRMOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(azepan-1-yl)ethyl](ethyl)amino}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-({[2-(azepan-1-yl)ethyl](ethyl)amino}methyl)-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[(2-azepan-1-ylethyl)(ethyl)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): -1.0148054
• LogD (pH = 7.4): 0.20313853
• Log P: 2.712885
• 摩尔折射率: 113.7861 cm^3
• 极化性: 43.493835 Å^3
• 极化表面积: 30.03 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: 2.72
• LOG S: -4.23
• 极化表面积: 33.41 Å^2
• 可自由旋转的化学键: 7