[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 462827
• 分子式: C21H28N4O3S
• 平均质量: 416.53702
• 单一同位素质量: 416.18821178
• SMILES: c1(nc(sc1C)C)C(N(Cc1c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C21H28N4O3S/c1-12(19-13(2)29-14(3)23-19)25(4)11-16-10-22-24-20(16)15-8-17(26-5)21(28-7)18(9-15)27-6/h8-10,12H,11H2,1-7H3,(H,22,24)
• InChIKey: OPMAENZFEATTLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 14.443695
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7846711
• LogD (pH = 7.4): 3.328246
• Log P: 3.581316
• 摩尔折射率: 115.7316 cm^3
• 极化性: 45.413895 Å^3
• 极化表面积: 72.5 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: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.17
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 5