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

• ChemBase编号: 403151
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: CC(N(Cc1nccn1C)Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1)C
• InChI: InChI=1S/C25H27N5O2/c1-18(2)29(16-24-26-11-12-28(24)3)14-20-15-30(21-7-5-4-6-8-21)27-25(20)19-9-10-22-23(13-19)32-17-31-22/h4-13,15,18H,14,16-17H2,1-3H3
• InChIKey: FOPWEKQBHPEVGU-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}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}(isopropyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6996658
• LogD (pH = 7.4): 4.10553
• Log P: 4.3329988
• 摩尔折射率: 124.452 cm^3
• 极化性: 49.7472 Å^3
• 极化表面积: 57.34 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: 0
• Log P: 3.87
• LOG S: -3.86
• 极化表面积: 57.34 Å^2
• 可自由旋转的化学键: 6