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

• ChemBase编号: 502390
• 分子式: C20H17F2N5O
• 平均质量: 381.3786864
• 单一同位素质量: 381.14011663
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc2c1ccc(c2)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1ncc2c1ccc(c2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H17F2N5O/c1-12-7-19(26(2)25-12)24-20(28)11-27-18-6-4-13(8-15(18)10-23-27)14-3-5-16(21)17(22)9-14/h3-10H,11H2,1-2H3,(H,24,28)
• InChIKey: HCWROWTUBKIZTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.066599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9127364
• LogD (pH = 7.4): 2.91341
• Log P: 2.9134195
• 摩尔折射率: 123.9682 cm^3
• 极化性: 39.69049 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.97
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4