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

• ChemBase编号: 538327
• 分子式: C26H28N6O
• 平均质量: 440.54012
• 单一同位素质量: 440.23245955
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1cn(nc1)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1cnn(c1)c1ccccc1)Cc1ccccc1)C
• InChI: InChI=1S/C26H28N6O/c1-29(2)26(33)25-23-19-30(16-21-15-27-31(18-21)22-11-7-4-8-12-22)14-13-24(23)32(28-25)17-20-9-5-3-6-10-20/h3-12,15,18H,13-14,16-17,19H2,1-2H3
• InChIKey: VGBDVQHPEBPVCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2252705
• LogD (pH = 7.4): 3.2373948
• Log P: 3.2922983
• 摩尔折射率: 142.8883 cm^3
• 极化性: 49.773476 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -5.11
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6