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

• ChemBase编号: 331045
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1nc(cc1)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ccc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C19H16FN5O/c1-24-17-5-3-2-4-15(17)19(23-24)21-18(26)12-25-11-10-16(22-25)13-6-8-14(20)9-7-13/h2-11H,12H2,1H3,(H,21,23,26)
• InChIKey: CQZASAQSHIMAHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.128931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5302572
• LogD (pH = 7.4): 3.5302858
• Log P: 3.5303643
• 摩尔折射率: 119.8485 cm^3
• 极化性: 38.281033 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: 3.41
• LOG S: -4.66
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4