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

• ChemBase编号: 760851
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1CCC(c2c(cn[nH]2)CC)CC1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N1CCC(CC1)c1[nH]ncc1CC
• InChI: InChI=1S/C22H28N4O2/c1-3-15-13-23-24-20(15)16-9-11-25(12-10-16)22(28)19(4-2)26-14-17-7-5-6-8-18(17)21(26)27/h5-8,13,16,19H,3-4,9-12,14H2,1-2H3,(H,23,24)
• InChIKey: AWQZTRNYHWWBOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-1-oxobutan-2-yl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-{1-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-1-oxobutan-2-yl}-3H-isoindol-1-one
• 别名: 2-(1-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}propyl)isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.964785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.607418
• LogD (pH = 7.4): 2.607554
• Log P: 2.6075556
• 摩尔折射率: 110.2722 cm^3
• 极化性: 41.331158 Å^3
• 极化表面积: 69.3 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: 2.44
• LOG S: -4.06
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5