2-{1-butyl-5-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 371838
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nc(nn1CCCC)CC(=O)N)CC1NC(=O)c2c1cccc2
• Canonical SMILES: CCCCn1nc(nc1CC1NC(=O)c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C17H21N5O2/c1-2-3-8-22-16(20-15(21-22)10-14(18)23)9-13-11-6-4-5-7-12(11)17(24)19-13/h4-7,13H,2-3,8-10H2,1H3,(H2,18,23)(H,19,24)
• InChIKey: PSZGEDSDLNXTPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-butyl-5-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-butyl-5-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-butyl-5-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.318782
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.403474
• LogD (pH = 7.4): 1.4034985
• Log P: 1.4034989
• 摩尔折射率: 101.6387 cm^3
• 极化性: 33.835316 Å^3
• 极化表面积: 102.9 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: 4
• 质子供体: 2
• Log P: 0.05
• LOG S: -2.94
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 7