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

• ChemBase编号: 503480
• 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)CNCCc1c([nH]nc1C)C)c1ccccc1
• Canonical SMILES: Cc1[nH]nc(c1CCNCc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1)C
• InChI: InChI=1S/C24H25N5O2/c1-16-21(17(2)27-26-16)10-11-25-13-19-14-29(20-6-4-3-5-7-20)28-24(19)18-8-9-22-23(12-18)31-15-30-22/h3-9,12,14,25H,10-11,13,15H2,1-2H3,(H,26,27)
• InChIKey: VLTXMUHRCMSUGV-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-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-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-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.281256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.74130285
• LogD (pH = 7.4): 1.8042647
• Log P: 3.921972
• 摩尔折射率: 120.995 cm^3
• 极化性: 47.736565 Å^3
• 极化表面积: 76.99 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: 6
• 质子供体: 2
• Log P: 3.36
• LOG S: -5.02
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 7