{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}({2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl})amine

• ChemBase编号: 378881
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: n1(c(nnc1)SCCNCc1c(c2c(cc(cc2)OC)OC)n[nH]c1)C
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CNCCSc1nncn1C
• InChI: InChI=1S/C17H22N6O2S/c1-23-11-20-22-17(23)26-7-6-18-9-12-10-19-21-16(12)14-5-4-13(24-2)8-15(14)25-3/h4-5,8,10-11,18H,6-7,9H2,1-3H3,(H,19,21)
• InChIKey: IWTOYFVFQOGLGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}({2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl})amine
• IUPAC传统名: {[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}({2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl})amine
• 别名: N-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethanamine

理论计算性质

JChem

• Acid pKa: 14.313007
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5137879
• LogD (pH = 7.4): -0.09030511
• Log P: 1.5527688
• 摩尔折射率: 105.2761 cm^3
• 极化性: 40.53065 Å^3
• 极化表面积: 89.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.35
• 极化表面积: 89.88 Å^2
• 可自由旋转的化学键: 7