3-[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 790856
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(C(=O)N2CC(c3n(c(=O)[nH]n3)CC)CCC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C19H21N5O3/c1-2-24-16(21-22-19(24)27)13-7-5-9-23(11-13)18(26)14-10-12-6-3-4-8-15(12)20-17(14)25/h3-4,6,8,10,13H,2,5,7,9,11H2,1H3,(H,20,25)(H,22,27)
• InChIKey: KNKKRZJQZOHLBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 3-{[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.132059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2977748
• LogD (pH = 7.4): 1.2970407
• Log P: 1.2977843
• 摩尔折射率: 101.3642 cm^3
• 极化性: 37.4329 Å^3
• 极化表面积: 94.11 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: -0.56
• LOG S: -2.71
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3