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

• ChemBase编号: 561781
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(C(c1nccs1)C)C
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN(C(c1nccs1)C)C
• InChI: InChI=1S/C18H22N4O2S/c1-12(18-19-7-8-25-18)22(2)11-13-10-20-21-17(13)15-6-5-14(23-3)9-16(15)24-4/h5-10,12H,11H2,1-4H3,(H,20,21)
• InChIKey: SIXHLVXENHLDBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.31068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4266504
• LogD (pH = 7.4): 2.8084238
• Log P: 2.9617562
• 摩尔折射率: 99.6206 cm^3
• 极化性: 39.37627 Å^3
• 极化表面积: 63.27 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.37
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5