3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 512909
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: n1c(n[nH]c1CC1NC(=O)c2c1cccc2)C1CC1
• Canonical SMILES: O=C1NC(c2c1cccc2)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C14H14N4O/c19-14-10-4-2-1-3-9(10)11(15-14)7-12-16-13(18-17-12)8-5-6-8/h1-4,8,11H,5-7H2,(H,15,19)(H,16,17,18)
• InChIKey: BLQWBSOSGSYPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-[(5-cyclopropyl-2H-1,2,4-triazol-3-yl)methyl]-2,3-dihydroisoindol-1-one
• 别名: 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 8.625538
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7789339
• LogD (pH = 7.4): 1.7549583
• Log P: 1.7793312
• 摩尔折射率: 71.782 cm^3
• 极化性: 26.359133 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.04
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3