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

• ChemBase编号: 732515
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: n1(c2c(cn1)C(NC(=O)C(O)(C)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)C(O)(C)C
• InChI: InChI=1S/C17H19F2N3O2/c1-17(2,24)16(23)21-13-4-3-5-14-11(13)9-20-22(14)15-7-6-10(18)8-12(15)19/h6-9,13,24H,3-5H2,1-2H3,(H,21,23)
• InChIKey: JNTUKWVKIVGQRM-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-hydroxy-2-methylpropanamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-hydroxy-2-methylpropanamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-hydroxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.888575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2261755
• LogD (pH = 7.4): 2.2262385
• Log P: 2.2262518
• 摩尔折射率: 85.8924 cm^3
• 极化性: 32.56182 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: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.39
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3