N-(4-chloro-1-methyl-1H-indazol-3-yl)-2-[4-(5-methoxypyridin-3-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 561996
• 分子式: C19H17ClN6O2
• 平均质量: 396.83028
• 单一同位素质量: 396.11015149
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)NC(=O)Cn1ncc(c1)c1cc(cnc1)OC
• Canonical SMILES: COc1cncc(c1)c1cnn(c1)CC(=O)Nc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C19H17ClN6O2/c1-25-16-5-3-4-15(20)18(16)19(24-25)23-17(27)11-26-10-13(8-22-26)12-6-14(28-2)9-21-7-12/h3-10H,11H2,1-2H3,(H,23,24,27)
• InChIKey: KFOSOXQBSDHYDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-1-methyl-1H-indazol-3-yl)-2-[4-(5-methoxypyridin-3-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(4-chloro-1-methylindazol-3-yl)-2-[4-(5-methoxypyridin-3-yl)pyrazol-1-yl]acetamide
• 别名: N-(4-chloro-1-methyl-1H-indazol-3-yl)-2-[4-(5-methoxypyridin-3-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.061746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2107618
• LogD (pH = 7.4): 2.2301674
• Log P: 2.2305129
• 摩尔折射率: 129.1152 cm^3
• 极化性: 42.13902 Å^3
• 极化表面积: 86.86 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.58
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5