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

• ChemBase编号: 597368
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C1(=O)N(Cc2c1cccc2)CCCCC(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: O=C(N(CCc1c[nH]nc1)C)CCCCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C19H24N4O2/c1-22(11-9-15-12-20-21-13-15)18(24)8-4-5-10-23-14-16-6-2-3-7-17(16)19(23)25/h2-3,6-7,12-13H,4-5,8-11,14H2,1H3,(H,20,21)
• InChIKey: FQEMPFVQRNGSMI-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-[2-(1H-pyrazol-4-yl)ethyl]pentanamide
• IUPAC传统名: N-methyl-5-(1-oxo-3H-isoindol-2-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]pentanamide
• 别名: N-methyl-5-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]pentanamide

理论计算性质

JChem

• Acid pKa: 14.254483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4282782
• LogD (pH = 7.4): 1.4284174
• Log P: 1.4284192
• 摩尔折射率: 98.295 cm^3
• 极化性: 36.615475 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.07
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 8