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

• ChemBase编号: 442778
• 分子式: C18H22F2N4O
• 平均质量: 348.3902864
• 单一同位素质量: 348.17616778
• SMILES: c12c(n[nH]c1CCN(C2)CCC(=O)NC(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: CC(NC(=O)CCN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H22F2N4O/c1-11(2)21-17(25)6-8-24-7-5-16-13(10-24)18(23-22-16)12-3-4-14(19)15(20)9-12/h3-4,9,11H,5-8,10H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: IVJUQUIVRBJVJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-isopropylpropanamide
• 别名: 3-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-N-isopropylpropanamide

理论计算性质

JChem

• Acid pKa: 14.302649
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36938095
• LogD (pH = 7.4): 1.4017661
• Log P: 2.1736069
• 摩尔折射率: 93.4529 cm^3
• 极化性: 35.90521 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.38
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5