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

• ChemBase编号: 336454
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c12c(nn(c1CCN(C(=O)c1cocc1)C2)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1cocc1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C22H25N5O3/c1-15(2)12-27-19-5-8-26(22(29)17-6-9-30-14-17)13-18(19)20(25-27)21(28)24-11-16-4-3-7-23-10-16/h3-4,6-7,9-10,14-15H,5,8,11-13H2,1-2H3,(H,24,28)
• InChIKey: MMQDIFULATVREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-3-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-(furan-3-carbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(3-furoyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4337475
• LogD (pH = 7.4): 1.505262
• Log P: 1.5062757
• 摩尔折射率: 124.0597 cm^3
• 极化性: 41.924503 Å^3
• 极化表面积: 93.26 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: 1
• Log P: 1.35
• LOG S: -4.67
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5