3-(2,3-dihydro-1H-isoindol-2-yl)-N-(1-ethyl-4-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 338595
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c(cnn1CC)C)NC(=O)CCN1Cc2c(C1)cccc2
• Canonical SMILES: CCn1ncc(c1NC(=O)CCN1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C17H22N4O/c1-3-21-17(13(2)10-18-21)19-16(22)8-9-20-11-14-6-4-5-7-15(14)12-20/h4-7,10H,3,8-9,11-12H2,1-2H3,(H,19,22)
• InChIKey: GNFVSLDFURPWGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-isoindol-2-yl)-N-(1-ethyl-4-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: 3-(1,3-dihydroisoindol-2-yl)-N-(2-ethyl-4-methylpyrazol-3-yl)propanamide
• 别名: 3-(1,3-dihydro-2H-isoindol-2-yl)-N-(1-ethyl-4-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.130667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.109356366
• LogD (pH = 7.4): 1.6293201
• Log P: 2.2025483
• 摩尔折射率: 100.1631 cm^3
• 极化性: 33.293465 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.63
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5