2-(3-methyl-5-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 662498
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c1(nc(nn1CCO)C)C(n1c(ncc1)C(C)C)C
• Canonical SMILES: OCCn1nc(nc1C(n1ccnc1C(C)C)C)C
• InChI: InChI=1S/C13H21N5O/c1-9(2)12-14-5-6-17(12)10(3)13-15-11(4)16-18(13)7-8-19/h5-6,9-10,19H,7-8H2,1-4H3
• InChIKey: NEDTZYZISKASNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-5-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-{5-[1-(2-isopropylimidazol-1-yl)ethyl]-3-methyl-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{5-[1-(2-isopropyl-1H-imidazol-1-yl)ethyl]-3-methyl-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.386774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35463148
• LogD (pH = 7.4): 1.2447258
• Log P: 1.3832289
• 摩尔折射率: 84.9793 cm^3
• 极化性: 27.71483 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.46
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 5