2-{1-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]propyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 615846
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n(nc(n1)C)C1CCN(CC1)C)C(N1C(=O)c2c(C1)cccc2)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)c1nc(nn1C1CCN(CC1)C)C
• InChI: InChI=1S/C20H27N5O/c1-4-18(24-13-15-7-5-6-8-17(15)20(24)26)19-21-14(2)22-25(19)16-9-11-23(3)12-10-16/h5-8,16,18H,4,9-13H2,1-3H3
• InChIKey: WBZZLWDZBVZPRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]propyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-{1-[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]propyl}-3H-isoindol-1-one
• 别名: 2-{1-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]propyl}isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 15.257248
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.86624855
• LogD (pH = 7.4): 0.8969727
• Log P: 2.135685
• 摩尔折射率: 114.5949 cm^3
• 极化性: 38.839626 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.9
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4