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

• ChemBase编号: 631820
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(C2c3c(NC(=O)C2)cc(NC(=O)CN2CCCC2)cc3)ncnn1CC
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1ccc(c2)NC(=O)CN1CCCC1
• InChI: InChI=1S/C19H24N6O2/c1-2-25-19(20-12-21-25)15-10-17(26)23-16-9-13(5-6-14(15)16)22-18(27)11-24-7-3-4-8-24/h5-6,9,12,15H,2-4,7-8,10-11H2,1H3,(H,22,27)(H,23,26)
• InChIKey: YCWKROICEWWOAR-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]-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[4-(2-ethyl-1,2,4-triazol-3-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• 摩尔折射率: 116.9399 cm^3
• 极化性: 38.505733 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.044657
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1698422
• LogD (pH = 7.4): 0.40791827
• Log P: 0.6921743

Provided by Chembridge

• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.36