N,5-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 482504
• 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(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H20N6O2/c1-23-9-8-14-13(10-23)16(21-20-14)18(25)24(2)11-15-19-17(22-26-15)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,20,21)
• InChIKey: JHTKFHVHKDEWFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N,5-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.883875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.045971047
• LogD (pH = 7.4): 1.455
• Log P: 1.6225538
• 摩尔折射率: 110.0522 cm^3
• 极化性: 36.739758 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: 0.39
• LOG S: -2.1
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 4