2-[5-(2,3-dihydro-1H-inden-1-ylmethyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 460788
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(nc(n(n1)CCO)CC1c2c(CC1)cccc2)c1oc(cc1)C
• Canonical SMILES: OCCn1nc(nc1CC1CCc2c1cccc2)c1ccc(o1)C
• InChI: InChI=1S/C19H21N3O2/c1-13-6-9-17(24-13)19-20-18(22(21-19)10-11-23)12-15-8-7-14-4-2-3-5-16(14)15/h2-6,9,15,23H,7-8,10-12H2,1H3
• InChIKey: AGRZPHOQBZFPGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,3-dihydro-1H-inden-1-ylmethyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(2,3-dihydro-1H-inden-1-ylmethyl)-3-(5-methylfuran-2-yl)-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[5-(2,3-dihydro-1H-inden-1-ylmethyl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.385667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3203156
• LogD (pH = 7.4): 3.3203347
• Log P: 3.320335
• 摩尔折射率: 114.9307 cm^3
• 极化性: 35.390285 Å^3
• 极化表面积: 64.08 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: 3.15
• LOG S: -4.25
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 5