5-methyl-3-(2-oxo-2-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 712105
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C1(=O)Nc2c(C1CC(=O)N1CCC(c3cc(n[nH]3)C(C)C)CC1)cc(cc2)C
• Canonical SMILES: O=C1Nc2c(C1CC(=O)N1CCC(CC1)c1[nH]nc(c1)C(C)C)cc(cc2)C
• InChI: InChI=1S/C22H28N4O2/c1-13(2)19-12-20(25-24-19)15-6-8-26(9-7-15)21(27)11-17-16-10-14(3)4-5-18(16)23-22(17)28/h4-5,10,12-13,15,17H,6-9,11H2,1-3H3,(H,23,28)(H,24,25)
• InChIKey: RGGPMFKBJFGDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(2-oxo-2-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-{2-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,3-dihydroindol-2-one
• 别名: 3-{2-[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 12.867141
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6847136
• LogD (pH = 7.4): 2.6854956
• Log P: 2.685507
• 摩尔折射率: 111.303 cm^3
• 极化性: 41.456917 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: 3.15
• LOG S: -4.66
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4