N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-hydroxyacetamide

• ChemBase编号: 674114
• 分子式: C15H15F2N3O2
• 平均质量: 307.2953064
• 单一同位素质量: 307.11323318
• SMILES: n1(c2c(cn1)C(NC(=O)CO)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: OCC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C15H15F2N3O2/c16-9-4-5-14(11(17)6-9)20-13-3-1-2-12(10(13)7-18-20)19-15(22)8-21/h4-7,12,21H,1-3,8H2,(H,19,22)
• InChIKey: IMQFILPCYKGWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-hydroxyacetamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 11.888292
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2246455
• LogD (pH = 7.4): 1.2247083
• Log P: 1.2247218
• 摩尔折射率: 76.6852 cm^3
• 极化性: 28.912394 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.73
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3