2,2-dimethyl-N-(1-{1-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 344069
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCN2C(=O)c3c(C2)cccc3)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C24H31N5O3/c1-24(2,3)23(32)26-20-8-12-25-29(20)18-9-13-27(14-10-18)21(30)11-15-28-16-17-6-4-5-7-19(17)22(28)31/h4-8,12,18H,9-11,13-16H2,1-3H3,(H,26,32)
• InChIKey: PNJGVPDLHDTQRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(1-{1-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-(2-{1-[3-(1-oxo-3H-isoindol-2-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)propanamide
• 别名: 2,2-dimethyl-N-(1-{1-[3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.37324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7420775
• LogD (pH = 7.4): 1.7421501
• Log P: 1.7421515
• 摩尔折射率: 134.1271 cm^3
• 极化性: 46.310894 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -5.69
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6