4-[3-(1,2-oxazol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 525424
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c12c(n[nH]c2CCN(C(=O)C2c3c(NC(=O)C2)cccc3)C1)c1oncc1
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccno1
• InChI: InChI=1S/C19H17N5O3/c25-17-9-12(11-3-1-2-4-14(11)21-17)19(26)24-8-6-15-13(10-24)18(23-22-15)16-5-7-20-27-16/h1-5,7,12H,6,8-10H2,(H,21,25)(H,22,23)
• InChIKey: JHZHAHSUWLWZHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1,2-oxazol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[3-(1,2-oxazol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[(3-isoxazol-5-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• 极化性: 37.532463 Å^3
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.079702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45722613
• LogD (pH = 7.4): 0.45635548
• Log P: 0.45724037
• 摩尔折射率: 99.7226 cm^3

Provided by Chembridge

• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.43