2-[3-cyclopentyl-5-(2-methoxyphenoxymethyl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 694123
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c(nn(c1COc1c(OC)cccc1)CCO)C1CCCC1
• Canonical SMILES: OCCn1nc(nc1COc1ccccc1OC)C1CCCC1
• InChI: InChI=1S/C17H23N3O3/c1-22-14-8-4-5-9-15(14)23-12-16-18-17(13-6-2-3-7-13)19-20(16)10-11-21/h4-5,8-9,13,21H,2-3,6-7,10-12H2,1H3
• InChIKey: IKVVKQQXJUZCGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-cyclopentyl-5-(2-methoxyphenoxymethyl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-cyclopentyl-5-(2-methoxyphenoxymethyl)-1,2,4-triazol-1-yl]ethanol
• 别名: 2-{3-cyclopentyl-5-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.384499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5489318
• LogD (pH = 7.4): 2.548945
• Log P: 2.5489452
• 摩尔折射率: 98.5194 cm^3
• 极化性: 33.521164 Å^3
• 极化表面积: 69.4 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: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.18
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 7