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

• ChemBase编号: 526036
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: c12c(nn(c1CCN(C2)Cc1cnccc1)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)Cc1cccnc1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C23H28N6O/c1-17(2)14-29-21-7-10-28(15-19-6-4-9-25-12-19)16-20(21)22(27-29)23(30)26-13-18-5-3-8-24-11-18/h3-6,8-9,11-12,17H,7,10,13-16H2,1-2H3,(H,26,30)
• InChIKey: BMDVYSWQLOETGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.019322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55744386
• LogD (pH = 7.4): 1.722293
• Log P: 1.791762
• 摩尔折射率: 129.0603 cm^3
• 极化性: 44.570393 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -4.42
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6