1-(2,3-dihydro-1H-indol-1-yl)-2-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethane-1,2-dione

• ChemBase编号: 408872
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C(=O)N2c3c(CC2)cccc3)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)C(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C19H23N5O3/c1-2-23-16(20-21-19(23)27)14-7-10-22(11-8-14)17(25)18(26)24-12-9-13-5-3-4-6-15(13)24/h3-6,14H,2,7-12H2,1H3,(H,21,27)
• InChIKey: PPGGAUPHCPBTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indol-1-yl)-2-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethane-1,2-dione
• IUPAC传统名: 1-(2,3-dihydroindol-1-yl)-2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethane-1,2-dione
• 别名: 5-{1-[2,3-dihydro-1H-indol-1-yl(oxo)acetyl]piperidin-4-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0319924
• LogD (pH = 7.4): 1.0316845
• Log P: 1.0319964
• 摩尔折射率: 99.3061 cm^3
• 极化性: 37.60827 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.4
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 3