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

• ChemBase编号: 576022
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(Cc1c(ccs1)C)C
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN(Cc1sccc1C)C
• InChI: InChI=1S/C19H23N3O2S/c1-13-7-8-25-18(13)12-22(2)11-14-10-20-21-19(14)16-6-5-15(23-3)9-17(16)24-4/h5-10H,11-12H2,1-4H3,(H,20,21)
• InChIKey: IYCQQNQMARNERJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0400596
• LogD (pH = 7.4): 2.7357283
• Log P: 4.0873356
• 摩尔折射率: 102.5224 cm^3
• 极化性: 40.172504 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -2.75
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5