N-(3-{2-oxo-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethoxy}phenyl)propanamide

• ChemBase编号: 836468
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)COc1cc(NC(=O)CC)ccc1)C(C)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-4-18(25)21-14-6-5-7-15(10-14)27-12-19(26)24-9-8-17-16(11-24)20(13(2)3)23-22-17/h5-7,10,13H,4,8-9,11-12H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: MYYQUSVBKOWYBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{2-oxo-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethoxy}phenyl)propanamide
• IUPAC传统名: N-[3-(2-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethoxy)phenyl]propanamide
• 别名: N-{3-[2-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethoxy]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.697049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0064647
• LogD (pH = 7.4): 2.006945
• Log P: 2.006951
• 摩尔折射率: 105.1017 cm^3
• 极化性: 39.269474 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6