3-[1-(2,6-dimethylquinoline-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 376605
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1([nH]c(=O)[nH]n1)C1N(C(=O)c2c3c(nc(c2)C)ccc(c3)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCC1c1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H19N5O2/c1-10-5-6-14-12(8-10)13(9-11(2)19-14)17(24)23-7-3-4-15(23)16-20-18(25)22-21-16/h5-6,8-9,15H,3-4,7H2,1-2H3,(H2,20,21,22,25)
• InChIKey: YCKQRCQRXVXOQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6-dimethylquinoline-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2,6-dimethylquinoline-4-carbonyl)pyrrolidin-2-yl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{1-[(2,6-dimethyl-4-quinolinyl)carbonyl]-2-pyrrolidinyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.376121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8274715
• LogD (pH = 7.4): 1.7926637
• Log P: 1.8329089
• 摩尔折射率: 92.3766 cm^3
• 极化性: 35.971043 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.71
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2