2-methyl-N-(1-{1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 756666
• 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)CCCN2C(=O)CCC2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)CCCN1CCCC1=O
• InChI: InChI=1S/C24H31N5O3/c1-18-6-2-3-7-20(18)24(32)26-21-10-13-25-29(21)19-11-16-28(17-12-19)23(31)9-5-15-27-14-4-8-22(27)30/h2-3,6-7,10,13,19H,4-5,8-9,11-12,14-17H2,1H3,(H,26,32)
• InChIKey: AQLACQOIBDMYEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1-{1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 2-methyl-N-(2-{1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: 2-methyl-N-(1-{1-[4-(2-oxo-1-pyrrolidinyl)butanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.271532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2204027
• LogD (pH = 7.4): 1.2204723
• Log P: 1.2204733
• 摩尔折射率: 134.5616 cm^3
• 极化性: 46.430325 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -4.52
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7