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

• ChemBase编号: 549446
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)C(=O)N2c3c(CC2)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)C(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C20H25N5O3/c1-3-24-17(21-22(2)20(24)28)15-8-6-11-23(13-15)18(26)19(27)25-12-10-14-7-4-5-9-16(14)25/h4-5,7,9,15H,3,6,8,10-13H2,1-2H3
• InChIKey: DGBIXAUUWRUUJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indol-1-yl)-2-[3-(4-ethyl-1-methyl-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-[3-(4-ethyl-1-methyl-5-oxo-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-3-yl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.41158
• LogD (pH = 7.4): 1.41158
• Log P: 1.41158
• 摩尔折射率: 104.0488 cm^3
• 极化性: 39.441456 Å^3
• 极化表面积: 76.53 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: 0
• Log P: -1.0
• LOG S: -2.45
• 极化表面积: 80.44 Å^2
• 可自由旋转的化学键: 3