N-[2-(3,5-difluorophenyl)ethyl]-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide

• ChemBase编号: 708215
• 分子式: C17H15F2N3O2
• 平均质量: 331.3167064
• 单一同位素质量: 331.11323318
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)NCCc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(CCNC(=O)Cn2[nH]c3c(c2=O)cccc3)cc(c1)F
• InChI: InChI=1S/C17H15F2N3O2/c18-12-7-11(8-13(19)9-12)5-6-20-16(23)10-22-17(24)14-3-1-2-4-15(14)21-22/h1-4,7-9,21H,5-6,10H2,(H,20,23)
• InChIKey: QDKLVERBWDYHPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-difluorophenyl)ethyl]-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide
• IUPAC传统名: N-[2-(3,5-difluorophenyl)ethyl]-2-(3-oxo-1H-indazol-2-yl)acetamide
• 别名: N-[2-(3,5-difluorophenyl)ethyl]-2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.049491
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.01964
• LogD (pH = 7.4): 3.0188198
• Log P: 3.0197744
• 摩尔折射率: 86.2596 cm^3
• 极化性: 31.173756 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.36
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 5