N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-2-oxopentanamide

• ChemBase编号: 716317
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: n1(c2c(cn1)C(NC(=O)C(=O)CC(C)C)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: CC(CC(=O)C(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C19H21F2N3O2/c1-11(2)6-18(25)19(26)23-16-4-3-5-17-15(16)10-22-24(17)14-8-12(20)7-13(21)9-14/h7-11,16H,3-6H2,1-2H3,(H,23,26)
• InChIKey: ZJAIFXIGIIOGPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-2-oxopentanamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methyl-2-oxopentanamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-2-oxopentanamide

理论计算性质

JChem

• Acid pKa: 11.001311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7632315
• LogD (pH = 7.4): 3.7632158
• Log P: 3.763313
• 摩尔折射率: 94.1055 cm^3
• 极化性: 35.67631 Å^3
• 极化表面积: 63.99 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.51
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5