6-fluoro-4-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 441083
• 分子式: C17H16FN5O2
• 平均质量: 341.3396432
• 单一同位素质量: 341.128803
• SMILES: c1(C(=O)N2C(c3nc(n[nH]3)C)CCC2)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C17H16FN5O2/c1-9-19-16(22-21-9)14-3-2-6-23(14)17(25)12-8-15(24)20-13-5-4-10(18)7-11(12)13/h4-5,7-8,14H,2-3,6H2,1H3,(H,20,24)(H,19,21,22)
• InChIKey: CBGLSEQFBOISCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.335436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7460266
• LogD (pH = 7.4): 1.700432
• Log P: 1.7466933
• 摩尔折射率: 91.8222 cm^3
• 极化性: 32.870327 Å^3
• 极化表面积: 90.98 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: 0.25
• LOG S: -3.21
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2