2-{5-[1-(4-methoxyphenyl)cyclopentyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 360617
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1c(n(nc1C1CCOCC1)CCO)C1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: OCCn1nc(nc1C1(CCCC1)c1ccc(cc1)OC)C1CCOCC1
• InChI: InChI=1S/C21H29N3O3/c1-26-18-6-4-17(5-7-18)21(10-2-3-11-21)20-22-19(23-24(20)12-13-25)16-8-14-27-15-9-16/h4-7,16,25H,2-3,8-15H2,1H3
• InChIKey: AQISBBFHSGPGMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.386824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1119974
• LogD (pH = 7.4): 3.1121178
• Log P: 3.1121194
• 摩尔折射率: 126.3984 cm^3
• 极化性: 40.08136 Å^3
• 极化表面积: 69.4 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: 2.2
• LOG S: -3.79
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 6