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

• ChemBase编号: 575874
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c12c(n[nH]c1CCN(C2)c1cc(C(=O)NCc2cnccc2)ncc1)C(C)C
• Canonical SMILES: O=C(c1nccc(c1)N1CCc2c(C1)c(n[nH]2)C(C)C)NCc1cccnc1
• InChI: InChI=1S/C21H24N6O/c1-14(2)20-17-13-27(9-6-18(17)25-26-20)16-5-8-23-19(10-16)21(28)24-12-15-4-3-7-22-11-15/h3-5,7-8,10-11,14H,6,9,12-13H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: DKDCVSYSKLZXPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: 4-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.288132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8329403
• LogD (pH = 7.4): 1.963498
• Log P: 1.9653221
• 摩尔折射率: 109.7789 cm^3
• 极化性: 40.499016 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -1.96
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5