2-{[(2-methyl-1H-imidazol-4-yl)methyl](thiophen-2-ylmethyl)amino}ethan-1-ol

• ChemBase编号: 542108
• 分子式: C12H17N3OS
• 平均质量: 251.34788
• 单一同位素质量: 251.10923318
• SMILES: n1c(c[nH]c1C)CN(Cc1sccc1)CCO
• Canonical SMILES: OCCN(Cc1cccs1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C12H17N3OS/c1-10-13-7-11(14-10)8-15(4-5-16)9-12-3-2-6-17-12/h2-3,6-7,16H,4-5,8-9H2,1H3,(H,13,14)
• InChIKey: HXRQQNOHYQUIFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.439363
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.99427843
• LogD (pH = 7.4): 0.71609557
• Log P: 0.9479617
• 摩尔折射率: 69.2688 cm^3
• 极化性: 26.66673 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -1.01
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6