N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,5-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 851459
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C16H18N6O2/c1-21-6-5-12-11(9-21)15(18-17-12)16(23)22(2)8-10-3-4-13-14(7-10)20-24-19-13/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,18)
• InChIKey: ZVOHOWNWFZINTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.900964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8668936
• LogD (pH = 7.4): 0.54085004
• Log P: 0.7083533
• 摩尔折射率: 90.7748 cm^3
• 极化性: 33.991474 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.4
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 3