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

• ChemBase编号: 507386
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CC(=O)Nc1c(ccc(c1)C)C)C(C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CC(=O)N1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-12(2)20-15-11-24(8-7-16(15)22-23-20)19(26)10-18(25)21-17-9-13(3)5-6-14(17)4/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,21,25)(H,22,23)
• InChIKey: YBLNNBFJTBZWQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.10391
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.904688
• LogD (pH = 7.4): 2.9051676
• Log P: 2.9051745
• 摩尔折射率: 104.3535 cm^3
• 极化性: 38.427402 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.17
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4