2-[3-(6-methoxypyridin-3-yl)-1H-indazol-1-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 844496
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: n1(nc(c2c1cccc2)c1cnc(cc1)OC)CC(=O)Nc1nnn(c1)C
• Canonical SMILES: COc1ccc(cn1)c1nn(c2c1cccc2)CC(=O)Nc1nnn(c1)C
• InChI: InChI=1S/C18H17N7O2/c1-24-10-15(21-23-24)20-16(26)11-25-14-6-4-3-5-13(14)18(22-25)12-7-8-17(27-2)19-9-12/h3-10H,11H2,1-2H3,(H,20,26)
• InChIKey: DJUGNRVLPNRAML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(6-methoxypyridin-3-yl)-1H-indazol-1-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[3-(6-methoxypyridin-3-yl)indazol-1-yl]-N-(1-methyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[3-(6-methoxypyridin-3-yl)-1H-indazol-1-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.844383
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2257817
• LogD (pH = 7.4): 2.2257504
• Log P: 2.2259002
• 摩尔折射率: 122.6089 cm^3
• 极化性: 39.382885 Å^3
• 极化表面积: 99.75 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: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.51
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5