{[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amine

• ChemBase编号: 625888
• 分子式: C25H25N5O2
• 平均质量: 427.4983
• 单一同位素质量: 427.20082507
• SMILES: n1n(cc(c1c1cc2c(OCO2)cc1)CNCCc1nc(cc(n1)C)C)c1ccccc1
• Canonical SMILES: Cc1cc(C)nc(n1)CCNCc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C25H25N5O2/c1-17-12-18(2)28-24(27-17)10-11-26-14-20-15-30(21-6-4-3-5-7-21)29-25(20)19-8-9-22-23(13-19)32-16-31-22/h3-9,12-13,15,26H,10-11,14,16H2,1-2H3
• InChIKey: XFBCZONWUQABEN-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-(4,6-dimethylpyrimidin-2-yl)ethyl]amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amine
• 别名: N-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-(4,6-dimethyl-2-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.88238716
• LogD (pH = 7.4): 2.3003366
• Log P: 4.0806766
• 摩尔折射率: 122.8688 cm^3
• 极化性: 49.147358 Å^3
• 极化表面积: 74.09 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: 3.6
• LOG S: -5.88
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 7