2-[(thiophen-2-ylmethyl)({[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 371405
• 分子式: C20H25N3O4S
• 平均质量: 403.4952
• 单一同位素质量: 403.1565773
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(Cc1sccc1)CCO
• Canonical SMILES: OCCN(Cc1c[nH]nc1c1cc(OC)c(c(c1)OC)OC)Cc1cccs1
• InChI: InChI=1S/C20H25N3O4S/c1-25-17-9-14(10-18(26-2)20(17)27-3)19-15(11-21-22-19)12-23(6-7-24)13-16-5-4-8-28-16/h4-5,8-11,24H,6-7,12-13H2,1-3H3,(H,21,22)
• InChIKey: VAPLIIBAVKTLCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(thiophen-2-ylmethyl)({[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[(thiophen-2-ylmethyl)({[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl})amino]ethanol
• 别名: 2-((2-thienylmethyl){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 14.413842
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.002339487
• LogD (pH = 7.4): 1.7687556
• Log P: 2.726141
• 摩尔折射率: 110.2367 cm^3
• 极化性: 43.3933 Å^3
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.98
• LOG S: -1.92
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 7