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

• ChemBase编号: 540331
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(c2c([nH]n1)CCN(C2)Cc1nnn(c1)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CN(CC2)Cc1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C18H21N7O/c1-23(2)18(26)17-15-12-24(9-8-16(15)20-21-17)10-13-11-25(22-19-13)14-6-4-3-5-7-14/h3-7,11H,8-10,12H2,1-2H3,(H,20,21)
• InChIKey: UPIYKQMCWJGIII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.942646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8868418
• LogD (pH = 7.4): 1.1391206
• Log P: 1.1447451
• 摩尔折射率: 100.8945 cm^3
• 极化性: 37.536755 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.39
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4