2-{2-[1-(2-hydroxybutyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 600614
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(nn(c1CCN1C(=O)c2c(C1)cccc2)CC(O)CC)c1ccncc1
• Canonical SMILES: CCC(Cn1nc(nc1CCN1Cc2c(C1=O)cccc2)c1ccncc1)O
• InChI: InChI=1S/C21H23N5O2/c1-2-17(27)14-26-19(23-20(24-26)15-7-10-22-11-8-15)9-12-25-13-16-5-3-4-6-18(16)21(25)28/h3-8,10-11,17,27H,2,9,12-14H2,1H3
• InChIKey: XANXKKJHUKIBRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.623018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0947728
• LogD (pH = 7.4): 2.0959136
• Log P: 2.0959284
• 摩尔折射率: 128.6902 cm^3
• 极化性: 40.755684 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.93
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7