N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide

• ChemBase编号: 849641
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c([nH]nc1C)C)CNC(=O)CCCCN1C(=O)c2c(C1)cccc2
• Canonical SMILES: O=C(NCc1c(C)[nH]nc1C)CCCCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C19H24N4O2/c1-13-17(14(2)22-21-13)11-20-18(24)9-5-6-10-23-12-15-7-3-4-8-16(15)19(23)25/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: FRHKTYBUMZKFJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(1-oxo-3H-isoindol-2-yl)pentanamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanamide

理论计算性质

JChem

• Acid pKa: 14.690716
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2441858
• LogD (pH = 7.4): 1.2469778
• Log P: 1.2470136
• 摩尔折射率: 98.3845 cm^3
• 极化性: 36.456795 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.34
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7