2-(2H-indazol-2-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 571976
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1(c(c(cn1)C(NC(=O)Cn1nc2c(c1)cccc2)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C20H20N6O/c1-14(17-11-22-26(15(17)2)19-9-5-6-10-21-19)23-20(27)13-25-12-16-7-3-4-8-18(16)24-25/h3-12,14H,13H2,1-2H3,(H,23,27)
• InChIKey: LJVPMIOGRDVJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-indazol-2-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(indazol-2-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-(2H-indazol-2-yl)-N-[1-(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.674837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4742208
• LogD (pH = 7.4): 2.4743607
• Log P: 2.4743629
• 摩尔折射率: 114.5425 cm^3
• 极化性: 40.08594 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 2.78
• LOG S: -4.2
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5