{[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 445251
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: n1n(cc(c1c1cc2c(OCO2)cc1)CNCCn1nc(cc1C)C)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C)CCNCc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C24H25N5O2/c1-17-12-18(2)28(26-17)11-10-25-14-20-15-29(21-6-4-3-5-7-21)27-24(20)19-8-9-22-23(13-19)31-16-30-22/h3-9,12-13,15,25H,10-11,14,16H2,1-2H3
• InChIKey: HWWVDYHDFAVVJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}[2-(3,5-dimethylpyrazol-1-yl)ethyl]amine
• 别名: N-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.824704
• LogD (pH = 7.4): 2.340758
• Log P: 3.8342347
• 摩尔折射率: 130.9324 cm^3
• 极化性: 47.73451 Å^3
• 极化表面积: 66.13 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: 7
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.41
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 7