4-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-6-fluoro-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 635825
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: c1(n(nc(n1)C1CC1)c1c(cncc1)C)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)c1nc(nn1c1ccncc1C)C1CC1)F
• InChI: InChI=1S/C20H18FN5O/c1-11-10-22-7-6-17(11)26-20(24-19(25-26)12-2-3-12)15-9-18(27)23-16-5-4-13(21)8-14(15)16/h4-8,10,12,15H,2-3,9H2,1H3,(H,23,27)
• InChIKey: YNJFNPMXXUKVBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-6-fluoro-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[5-cyclopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-6-fluoro-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-6-fluoro-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.951707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1916525
• LogD (pH = 7.4): 2.7470095
• Log P: 3.1838915
• 摩尔折射率: 100.9409 cm^3
• 极化性: 37.355915 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.4
• LOG S: -3.9
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3