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

• ChemBase编号: 590331
• 分子式: C24H20F2N4O2
• 平均质量: 434.4380064
• 单一同位素质量: 434.15543234
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(noc1C)c1ccccc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C24H20F2N4O2/c1-14-22(23(29-32-14)15-6-3-2-4-7-15)24(31)28-20-8-5-9-21-19(20)13-27-30(21)18-11-16(25)10-17(26)12-18/h2-4,6-7,10-13,20H,5,8-9H2,1H3,(H,28,31)
• InChIKey: QJAJMZBAUJKBPZ-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]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-methyl-3-phenyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.843753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.493245
• LogD (pH = 7.4): 4.4933257
• Log P: 4.4933267
• 摩尔折射率: 117.0094 cm^3
• 极化性: 44.4214 Å^3
• 极化表面积: 72.95 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: 5
• 质子供体: 1
• Log P: 4.53
• LOG S: -7.13
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4