3-{2-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-7-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 522435
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CC2C(=O)Nc3c2cccc3C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CC1C(=O)Nc2c1cccc2C
• InChI: InChI=1S/C20H25N5O3/c1-3-25-18(22-23-20(25)28)13-7-9-24(10-8-13)16(26)11-15-14-6-4-5-12(2)17(14)21-19(15)27/h4-6,13,15H,3,7-11H2,1-2H3,(H,21,27)(H,23,28)
• InChIKey: IZZCMMOZGZURAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-7-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-{2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-7-methyl-1,3-dihydroindol-2-one
• 别名: 3-{2-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-7-methyl-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 10.50776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2102722
• LogD (pH = 7.4): 1.2099628
• Log P: 1.2102762
• 摩尔折射率: 105.6317 cm^3
• 极化性: 39.36753 Å^3
• 极化表面积: 94.11 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: 2
• Log P: 1.01
• LOG S: -2.86
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 4