2-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 840714
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CCN2C(=O)c3c(C2)cccc3)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C20H24N4O2/c1-14-11-15(2)24(21-14)17-7-9-22(13-17)19(25)8-10-23-12-16-5-3-4-6-18(16)20(23)26/h3-6,11,17H,7-10,12-13H2,1-2H3
• InChIKey: GEFFRSVJJZKPRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-{3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-3-oxopropyl}-3H-isoindol-1-one
• 别名: 2-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-3-oxopropyl}-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 15.296938
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8838164
• LogD (pH = 7.4): 0.8865504
• Log P: 0.8865854
• 摩尔折射率: 111.1842 cm^3
• 极化性: 37.57432 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.03
• LOG S: -2.65
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4