N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide

• ChemBase编号: 476781
• 分子式: C14H17N5O3S
• 平均质量: 335.38148
• 单一同位素质量: 335.10521043
• SMILES: c1(C2c3c(NC(=O)C2)cc(NS(=O)(=O)C)cc3)ncnn1CC
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1ccc(c2)NS(=O)(=O)C
• InChI: InChI=1S/C14H17N5O3S/c1-3-19-14(15-8-16-19)11-7-13(20)17-12-6-9(4-5-10(11)12)18-23(2,21)22/h4-6,8,11,18H,3,7H2,1-2H3,(H,17,20)
• InChIKey: SCABBQNSRLTOHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide
• IUPAC传统名: N-[4-(2-ethyl-1,2,4-triazol-3-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]methanesulfonamide
• 别名: N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.46467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4698006
• LogD (pH = 7.4): -0.4729932
• Log P: -0.46969283
• 摩尔折射率: 97.7901 cm^3
• 极化性: 32.679092 Å^3
• 极化表面积: 105.98 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: 5
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.58
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 3