2-{3-[(2,6-dichlorophenyl)methyl]-5-(morpholin-4-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 745183
• 分子式: C16H20Cl2N4O2
• 平均质量: 371.2616
• 单一同位素质量: 370.09633126
• SMILES: c1(nc(nn1CCO)Cc1c(Cl)cccc1Cl)CN1CCOCC1
• Canonical SMILES: OCCn1nc(nc1CN1CCOCC1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H20Cl2N4O2/c17-13-2-1-3-14(18)12(13)10-15-19-16(22(20-15)4-7-23)11-21-5-8-24-9-6-21/h1-3,23H,4-11H2
• InChIKey: NAZUXWAPRUOHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2,6-dichlorophenyl)methyl]-5-(morpholin-4-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[(2,6-dichlorophenyl)methyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[3-(2,6-dichlorobenzyl)-5-(morpholin-4-ylmethyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.384885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1897988
• LogD (pH = 7.4): 2.2329018
• Log P: 2.23348
• 摩尔折射率: 106.3279 cm^3
• 极化性: 36.3495 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.55
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6