5-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 501866
• 分子式: C27H38N6O3
• 平均质量: 494.62902
• 单一同位素质量: 494.30053911
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1Cc2c(nn(c2CC1)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)Cc1c(C)n(n(c1=O)c1ccccc1)C)CCC(C)C
• InChI: InChI=1S/C27H38N6O3/c1-19(2)11-15-32-24-12-14-31(18-23(24)25(29-32)26(34)28-13-16-36-5)17-22-20(3)30(4)33(27(22)35)21-9-7-6-8-10-21/h6-10,19H,11-18H2,1-5H3,(H,28,34)
• InChIKey: JHOZDHFTUVLUPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.083222
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34123266
• LogD (pH = 7.4): 1.7725332
• Log P: 1.9501283
• 摩尔折射率: 154.1577 cm^3
• 极化性: 53.57394 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -5.51
• 极化表面积: 86.32 Å^2
• 可自由旋转的化学键: 8