2-(1-{1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}propyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 498967
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(=O)c2c(C1)cccc2)C(c1n(ncn1)Cc1cc(ccc1)C)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)c1ncnn1Cc1cccc(c1)C
• InChI: InChI=1S/C21H22N4O/c1-3-19(24-13-17-9-4-5-10-18(17)21(24)26)20-22-14-23-25(20)12-16-8-6-7-15(2)11-16/h4-11,14,19H,3,12-13H2,1-2H3
• InChIKey: YIILLLCCSPCNBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}propyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-(1-{2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl}propyl)-3H-isoindol-1-one
• 别名: 2-{1-[1-(3-methylbenzyl)-1H-1,2,4-triazol-5-yl]propyl}isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 15.257248
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.890592
• LogD (pH = 7.4): 3.8906262
• Log P: 3.8906267
• 摩尔折射率: 114.1732 cm^3
• 极化性: 38.42839 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.76
• LOG S: -4.08
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5