4-ethyl-3-(1-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 826679
• 分子式: C18H21FN6O2
• 平均质量: 372.3967432
• 单一同位素质量: 372.17100216
• SMILES: c1(c(n2c(n1)c(ccc2)C)F)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1nc2n(c1F)cccc2C
• InChI: InChI=1S/C18H21FN6O2/c1-3-24-16(21-22-18(24)27)12-6-9-23(10-7-12)17(26)13-14(19)25-8-4-5-11(2)15(25)20-13/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,22,27)
• InChIKey: KNKLQUNTFLTUPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(1-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(1-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3052253
• LogD (pH = 7.4): 1.3050481
• Log P: 1.3053616
• 摩尔折射率: 98.1974 cm^3
• 极化性: 35.869392 Å^3
• 极化表面积: 82.31 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: 1.21
• LOG S: -2.95
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 3