5-(1-benzyl-1H-pyrazole-4-carbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 590903
• 分子式: C28H31N7O2
• 平均质量: 497.59144
• 单一同位素质量: 497.25392327
• SMILES: c12c(nn(c1CCN(C(=O)c1cn(nc1)Cc1ccccc1)C2)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1cnn(c1)Cc1ccccc1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C28H31N7O2/c1-20(2)16-35-25-10-12-33(28(37)23-15-31-34(18-23)17-21-7-4-3-5-8-21)19-24(25)26(32-35)27(36)30-14-22-9-6-11-29-13-22/h3-9,11,13,15,18,20H,10,12,14,16-17,19H2,1-2H3,(H,30,36)
• InChIKey: OUNCDCQSIUPHEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-benzyl-1H-pyrazole-4-carbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1-benzylpyrazole-4-carbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-1-isobutyl-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.903116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4458237
• LogD (pH = 7.4): 2.5173495
• Log P: 2.5183632
• 摩尔折射率: 165.0623 cm^3
• 极化性: 53.19194 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.58
• LOG S: -6.89
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7