1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 761160
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)CSc1[nH]nc(n1)CC)OC
• InChI: InChI=1S/C18H24N4O3S/c1-4-16-19-18(21-20-16)26-11-17(23)22-8-7-12(10-22)14-9-13(24-2)5-6-15(14)25-3/h5-6,9,12H,4,7-8,10-11H2,1-3H3,(H,19,20,21)
• InChIKey: VTZLSFFBKIRRKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 5-({2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}thio)-3-ethyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.246329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5233817
• LogD (pH = 7.4): 2.4680464
• Log P: 2.5241487
• 摩尔折射率: 103.2848 cm^3
• 极化性: 39.11397 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.81
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7