3-(1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-1,2,3-triazol-4-yl)phenol

• ChemBase编号: 441839
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1nn(cc1c1cc(O)ccc1)CCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: Oc1cccc(c1)c1nnn(c1)CCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H24N4O/c1-16-5-2-3-8-20(16)18-9-10-24(14-18)11-12-25-15-21(22-23-25)17-6-4-7-19(26)13-17/h2-8,13,15,18,26H,9-12,14H2,1H3
• InChIKey: GRIKNCHYOPMBIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-1,2,3-triazol-4-yl)phenol
• IUPAC传统名: 3-(1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1,2,3-triazol-4-yl)phenol
• 别名: 3-(1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-1,2,3-triazol-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.733874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85768443
• LogD (pH = 7.4): 2.2766125
• Log P: 3.5906332
• 摩尔折射率: 115.2314 cm^3
• 极化性: 40.90109 Å^3
• 极化表面积: 54.18 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: 3.28
• LOG S: -2.95
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5