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

• ChemBase编号: 491357
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN(Cc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C23H23N5O2/c1-26(15-22-24-10-11-27(22)2)13-18-14-28(19-6-4-3-5-7-19)25-23(18)17-8-9-20-21(12-17)30-16-29-20/h3-12,14H,13,15-16H2,1-2H3
• InChIKey: ZFVPIXKVMOQGBF-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}(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}(methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3852077
• LogD (pH = 7.4): 3.4707797
• Log P: 3.5596159
• 摩尔折射率: 115.2846 cm^3
• 极化性: 46.056206 Å^3
• 极化表面积: 57.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.44
• 极化表面积: 57.34 Å^2
• 可自由旋转的化学键: 6