5-(8-fluoro-4-oxo-1,4-dihydroquinoline-2-carbonyl)-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 514000
• 分子式: C19H18FN5O3
• 平均质量: 383.3763232
• 单一同位素质量: 383.13936768
• SMILES: c1(c2CN(C(=O)c3[nH]c4c(c(=O)c3)cccc4F)CCc2[nH]n1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CN(CC2)C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2)C
• InChI: InChI=1S/C19H18FN5O3/c1-24(2)19(28)17-11-9-25(7-6-13(11)22-23-17)18(27)14-8-15(26)10-4-3-5-12(20)16(10)21-14/h3-5,8H,6-7,9H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: DDFIYOOOMUQZEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(8-fluoro-4-oxo-1,4-dihydroquinoline-2-carbonyl)-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(8-fluoro-4-oxo-1H-quinoline-2-carbonyl)-N,N-dimethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(8-fluoro-4-oxo-1,4-dihydroquinolin-2-yl)carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.2829285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7975979
• LogD (pH = 7.4): 0.46798885
• Log P: 0.8043559
• 摩尔折射率: 104.2533 cm^3
• 极化性: 36.63015 Å^3
• 极化表面积: 98.4 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: -0.17
• LOG S: -3.16
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 2