N-methyl-5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(5-propyl-1H-pyrazol-3-yl)methyl]pentanamide

• ChemBase编号: 342370
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C1(=O)N(Cc2c1cccc2)CCCCC(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CCCCN1Cc2c(C1=O)cccc2)C
• InChI: InChI=1S/C21H28N4O2/c1-3-8-17-13-18(23-22-17)15-24(2)20(26)11-6-7-12-25-14-16-9-4-5-10-19(16)21(25)27/h4-5,9-10,13H,3,6-8,11-12,14-15H2,1-2H3,(H,22,23)
• InChIKey: SHXKSXRCIPEGMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(5-propyl-1H-pyrazol-3-yl)methyl]pentanamide
• IUPAC传统名: N-methyl-5-(1-oxo-3H-isoindol-2-yl)-N-[(5-propyl-1H-pyrazol-3-yl)methyl]pentanamide
• 别名: N-methyl-5-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[(5-propyl-1H-pyrazol-3-yl)methyl]pentanamide

理论计算性质

JChem

• Acid pKa: 14.348404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.387741
• LogD (pH = 7.4): 2.3878806
• Log P: 2.3878825
• 摩尔折射率: 107.2925 cm^3
• 极化性: 40.21465 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.32
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 9