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

• ChemBase编号: 474146
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c(OC)ccc1)OC)C2)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCc2c(C1)c(nn2CC(C)C)C(=O)NCc1cccnc1
• InChI: InChI=1S/C26H31N5O4/c1-17(2)15-31-21-10-12-30(26(33)19-8-5-9-22(34-3)24(19)35-4)16-20(21)23(29-31)25(32)28-14-18-7-6-11-27-13-18/h5-9,11,13,17H,10,12,14-16H2,1-4H3,(H,28,32)
• InChIKey: IDRMTMFJILUUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dimethoxybenzoyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2,3-dimethoxybenzoyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2,3-dimethoxybenzoyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9781594
• LogD (pH = 7.4): 2.0496738
• Log P: 2.0506876
• 摩尔折射率: 144.4727 cm^3
• 极化性: 50.081158 Å^3
• 极化表面积: 98.58 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: 2.08
• LOG S: -5.91
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5