N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-2-{1H-pyrrolo[2,3-b]pyridin-1-yl}acetamide

• ChemBase编号: 439444
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)Cn1c2c(cc1)cccn2
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)Cn1ccc2c1nccc2)C
• InChI: InChI=1S/C16H19N5O/c1-4-13-11(2)19-20(3)16(13)18-14(22)10-21-9-7-12-6-5-8-17-15(12)21/h5-9H,4,10H2,1-3H3,(H,18,22)
• InChIKey: QBSWVMMWOUFLHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-2-{1H-pyrrolo[2,3-b]pyridin-1-yl}acetamide
• IUPAC传统名: N-(4-ethyl-2,5-dimethylpyrazol-3-yl)-2-{pyrrolo[2,3-b]pyridin-1-yl}acetamide
• 别名: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.581916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9391038
• LogD (pH = 7.4): 1.9639424
• Log P: 1.96427
• 摩尔折射率: 96.5892 cm^3
• 极化性: 32.38476 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 0.74
• LOG S: -2.0
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4