2-[3-cyclopentyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 681023
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(n(nc1C1CCCC1)CCO)c1cc2c(OCCO2)cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc2c(c1)OCCO2)C1CCCC1
• InChI: InChI=1S/C17H21N3O3/c21-8-7-20-17(18-16(19-20)12-3-1-2-4-12)13-5-6-14-15(11-13)23-10-9-22-14/h5-6,11-12,21H,1-4,7-10H2
• InChIKey: SETHAMZNVYWGKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-cyclopentyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-cyclopentyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[3-cyclopentyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.384915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5344832
• LogD (pH = 7.4): 2.534535
• Log P: 2.5345354
• 摩尔折射率: 107.7124 cm^3
• 极化性: 33.457844 Å^3
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.95
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 4