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

• ChemBase编号: 671179
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C18H20N6O2/c1-23-7-5-15-14(11-23)17(21-20-15)18(25)24(2)10-13-8-16(22-26-13)12-4-3-6-19-9-12/h3-4,6,8-9H,5,7,10-11H2,1-2H3,(H,20,21)
• InChIKey: SVHPMDKJIITXMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.891343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1329534
• LogD (pH = 7.4): 0.29055032
• Log P: 0.45828038
• 摩尔折射率: 98.6248 cm^3
• 极化性: 37.38066 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.87
• LOG S: -1.48
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 4