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

• ChemBase编号: 610632
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)NCc1c2n(nc1)cccc2
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)NCc1cnn2c1cccc2
• InChI: InChI=1S/C17H21N5O/c1-4-15-12(2)20-22(13(15)3)11-17(23)18-9-14-10-19-21-8-6-5-7-16(14)21/h5-8,10H,4,9,11H2,1-3H3,(H,18,23)
• InChIKey: ZCIKPXQPPRUZMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.910713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8369497
• LogD (pH = 7.4): 1.8391266
• Log P: 1.8391545
• 摩尔折射率: 111.6808 cm^3
• 极化性: 34.206993 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.44
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5