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

• ChemBase编号: 333538
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N5O2/c1-11-6-18-16(20-11)9-22(2)8-13-7-19-21-17(13)12-3-4-14-15(5-12)24-10-23-14/h3-7H,8-10H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: NRKGBMZYRGRJID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 13.883072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37771186
• LogD (pH = 7.4): 1.5829481
• Log P: 1.6856755
• 摩尔折射率: 90.3051 cm^3
• 极化性: 35.763966 Å^3
• 极化表面积: 79.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.22
• 极化表面积: 79.06 Å^2
• 可自由旋转的化学键: 5