N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase编号: 414864
• 分子式: C24H22F2N4O2
• 平均质量: 436.4538864
• 单一同位素质量: 436.1710824
• SMILES: n1(c2c(cn1)C(NC(=O)CCN1C(=O)c3c(C1)cccc3)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C24H22F2N4O2/c25-16-8-9-22(19(26)12-16)30-21-7-3-6-20(18(21)13-27-30)28-23(31)10-11-29-14-15-4-1-2-5-17(15)24(29)32/h1-2,4-5,8-9,12-13,20H,3,6-7,10-11,14H2,(H,28,31)
• InChIKey: XUQMXKZKINLJPG-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]-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(1-oxo-3H-isoindol-2-yl)propanamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.977032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.002701
• LogD (pH = 7.4): 3.0027761
• Log P: 3.002777
• 摩尔折射率: 116.6077 cm^3
• 极化性: 43.599174 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -6.63
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5