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

• ChemBase编号: 417612
• 分子式: C19H15F2N5O
• 平均质量: 367.3521064
• 单一同位素质量: 367.12446657
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1nc(cc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ccc(n1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H15F2N5O/c1-25-17-5-3-2-4-13(17)19(24-25)22-18(27)11-26-9-8-16(23-26)12-6-7-14(20)15(21)10-12/h2-10H,11H2,1H3,(H,22,24,27)
• InChIKey: LWFBEPOQTPVGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,4-difluorophenyl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-indazol-3-yl)acetamide
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)pyrazol-1-yl]-N-(1-methylindazol-3-yl)acetamide
• 别名: 2-[3-(3,4-difluorophenyl)-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): 3.6729739
• LogD (pH = 7.4): 3.672988
• Log P: 3.6730661
• 摩尔折射率: 120.0649 cm^3
• 极化性: 37.938305 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: 3.49
• LOG S: -4.86
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4