2-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 325215
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)Nc1c(n(nc1C)CC)C)C1CCC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCc2c(C1)c(n[nH]2)C1CCC1)C
• InChI: InChI=1S/C19H28N6O/c1-4-25-13(3)18(12(2)23-25)20-17(26)11-24-9-8-16-15(10-24)19(22-21-16)14-6-5-7-14/h14H,4-11H2,1-3H3,(H,20,26)(H,21,22)
• InChIKey: PPRFMZPAQOMIKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
• 别名: 2-(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.425958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.80621934
• LogD (pH = 7.4): 1.3208332
• Log P: 1.3336345
• 摩尔折射率: 115.9324 cm^3
• 极化性: 38.353127 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.31
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5