3-(2-{3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 376918
• 分子式: C24H22F2N4O2
• 平均质量: 436.4538864
• 单一同位素质量: 436.1710824
• SMILES: c1(c(C2CN(C(=O)CC3NC(=O)c4c3cccc4)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccc(c(c1)F)F)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C24H22F2N4O2/c25-19-8-7-14(10-20(19)26)18-12-27-29-23(18)15-4-3-9-30(13-15)22(31)11-21-16-5-1-2-6-17(16)24(32)28-21/h1-2,5-8,10,12,15,21H,3-4,9,11,13H2,(H,27,29)(H,28,32)
• InChIKey: RYXGTXZXFKJKCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-(2-{3-[4-(3,4-difluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydroisoindol-1-one
• 别名: 3-(2-{3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}-2-oxoethyl)-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 13.856887
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.605503
• LogD (pH = 7.4): 2.6055677
• Log P: 2.6055686
• 摩尔折射率: 116.5552 cm^3
• 极化性: 44.3255 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -6.82
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4