N-{5-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-2-yl}acetamide

• ChemBase编号: 606420
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c1(c2CN(C(=O)c3cnc(NC(=O)C)cc3)CCc2[nH]n1)c1c(onc1C)C
• Canonical SMILES: CC(=O)Nc1ccc(cn1)C(=O)N1CCc2c(C1)c(n[nH]2)c1c(C)noc1C
• InChI: InChI=1S/C19H20N6O3/c1-10-17(11(2)28-24-10)18-14-9-25(7-6-15(14)22-23-18)19(27)13-4-5-16(20-8-13)21-12(3)26/h4-5,8H,6-7,9H2,1-3H3,(H,22,23)(H,20,21,26)
• InChIKey: WMKUUQWBTIELDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-2-yl}acetamide
• IUPAC传统名: N-{5-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-2-yl}acetamide
• 别名: N-(5-{[3-(3,5-dimethylisoxazol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}pyridin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.882047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37364522
• LogD (pH = 7.4): 0.37411174
• Log P: 0.37413156
• 摩尔折射率: 105.4943 cm^3
• 极化性: 38.84767 Å^3
• 极化表面积: 117.01 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: 6
• 质子供体: 2
• Log P: 0.001
• LOG S: -3.28
• 极化表面积: 117.01 Å^2
• 可自由旋转的化学键: 3