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

• ChemBase编号: 718482
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1(c(nc2c1cccc2)C)Cc1nc(nn1CCO)Cc1sccc1
• Canonical SMILES: OCCn1nc(nc1Cn1c(C)nc2c1cccc2)Cc1cccs1
• InChI: InChI=1S/C18H19N5OS/c1-13-19-15-6-2-3-7-16(15)22(13)12-18-20-17(21-23(18)8-9-24)11-14-5-4-10-25-14/h2-7,10,24H,8-9,11-12H2,1H3
• InChIKey: WJWOAARHTYZBSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3859415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2220414
• LogD (pH = 7.4): 2.851681
• Log P: 2.872727
• 摩尔折射率: 108.8515 cm^3
• 极化性: 37.91136 Å^3
• 极化表面积: 68.76 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.81
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 6