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

• ChemBase编号: 376456
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c([nH]nc2CC)CCN(C1)C(=O)CCC(=O)Nc1c(C(C)C)cccc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)CCC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-4-17-16-13-25(12-11-19(16)24-23-17)21(27)10-9-20(26)22-18-8-6-5-7-15(18)14(2)3/h5-8,14H,4,9-13H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: NWHMEBDRAOYJRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010982
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5123658
• LogD (pH = 7.4): 2.512981
• Log P: 2.5129888
• 摩尔折射率: 108.4366 cm^3
• 极化性: 40.343056 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.28
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6