6-fluoro-2-oxo-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 834826
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: n12c(nnc1CCCNC(=O)C1c3c(NC(=O)C1)ccc(c3)F)cccc2
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCCc1nnc2n1cccc2)F
• InChI: InChI=1S/C19H18FN5O2/c20-12-6-7-15-13(10-12)14(11-18(26)22-15)19(27)21-8-3-5-17-24-23-16-4-1-2-9-25(16)17/h1-2,4,6-7,9-10,14H,3,5,8,11H2,(H,21,27)(H,22,26)
• InChIKey: BTPKLFJXYKCIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-oxo-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-oxo-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-2-oxo-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44774365
• LogD (pH = 7.4): 0.44796127
• Log P: 0.44796422
• 摩尔折射率: 100.8497 cm^3
• 极化性: 36.286816 Å^3
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.98
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 5