N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[5-(3-fluoro-4-methoxyphenyl)-1H-indazol-1-yl]acetamide

• ChemBase编号: 687143
• 分子式: C21H20FN5O2
• 平均质量: 393.4142032
• 单一同位素质量: 393.16010313
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc2c1ccc(c2)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1ccc2c(c1)cnn2CC(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C21H20FN5O2/c1-13-8-20(26(2)25-13)24-21(28)12-27-18-6-4-14(9-16(18)11-23-27)15-5-7-19(29-3)17(22)10-15/h4-11H,12H2,1-3H3,(H,24,28)
• InChIKey: STLPVIUYGBBLJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[5-(3-fluoro-4-methoxyphenyl)-1H-indazol-1-yl]acetamide
• IUPAC传统名: N-(2,5-dimethylpyrazol-3-yl)-2-[5-(3-fluoro-4-methoxyphenyl)indazol-1-yl]acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[5-(3-fluoro-4-methoxyphenyl)-1H-indazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.066599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6123633
• LogD (pH = 7.4): 2.6130366
• Log P: 2.6130462
• 摩尔折射率: 130.215 cm^3
• 极化性: 42.551052 Å^3
• 极化表面积: 73.97 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: 3.28
• LOG S: -4.87
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5