3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 332027
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C19H25N5O3/c1-3-24-17(21-22-19(24)27)12-7-9-23(10-8-12)18(26)15-11(2)20-13-5-4-6-14(25)16(13)15/h12,20H,3-10H2,1-2H3,(H,22,27)
• InChIKey: LRHLYQKGIMXSKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 10.492533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.939734
• LogD (pH = 7.4): 0.9394144
• Log P: 0.93973815
• 摩尔折射率: 101.6876 cm^3
• 极化性: 37.587883 Å^3
• 极化表面积: 97.87 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: 2
• Log P: 0.87
• LOG S: -2.65
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3