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

• ChemBase编号: 440167
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(Cc1c(ccs1)C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(Cc1sccc1C)C
• InChI: InChI=1S/C20H25N3O3S/c1-13-6-7-27-18(13)12-23(2)11-15-10-21-22-19(15)14-8-16(24-3)20(26-5)17(9-14)25-4/h6-10H,11-12H2,1-5H3,(H,21,22)
• InChIKey: RDPSOUDKRJQVCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8797223
• LogD (pH = 7.4): 2.5741642
• Log P: 3.9296644
• 摩尔折射率: 108.9856 cm^3
• 极化性: 42.68572 Å^3
• 极化表面积: 59.61 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: 3.0
• LOG S: -2.54
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 5