{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl})methylamine

• ChemBase编号: 634214
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1c[nH]nc1c1cc(C)ccc1C)C
• InChI: InChI=1S/C19H26N6O/c1-14-5-6-15(2)17(9-14)19-16(10-20-23-19)11-24(3)12-18-22-21-13-25(18)7-8-26-4/h5-6,9-10,13H,7-8,11-12H2,1-4H3,(H,20,23)
• InChIKey: WOJFQHUICOKQND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl})methylamine
• IUPAC传统名: {[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl})methylamine
• 别名: 1-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.486619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2871541
• LogD (pH = 7.4): 2.1388817
• Log P: 2.1741636
• 摩尔折射率: 106.1855 cm^3
• 极化性: 40.32725 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.83
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 8