methyl(1,3-thiazol-2-ylmethyl){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 833338
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(Cc1nccs1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(Cc1nccs1)C
• InChI: InChI=1S/C18H22N4O3S/c1-22(11-16-19-5-6-26-16)10-13-9-20-21-17(13)12-7-14(23-2)18(25-4)15(8-12)24-3/h5-9H,10-11H2,1-4H3,(H,20,21)
• InChIKey: RDLUCENIFWVBDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443781
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.94801414
• LogD (pH = 7.4): 2.1444678
• Log P: 2.2353208
• 摩尔折射率: 101.5899 cm^3
• 极化性: 40.05738 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: 1.25
• LOG S: -1.72
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 5