2-{[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 739446
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: N1(C(=O)c2c(C1=O)cccc2)Cc1n(nc(n1)C(C)C)c1ncccc1
• Canonical SMILES: CC(c1nn(c(n1)CN1C(=O)c2c(C1=O)cccc2)c1ccccn1)C
• InChI: InChI=1S/C19H17N5O2/c1-12(2)17-21-16(24(22-17)15-9-5-6-10-20-15)11-23-18(25)13-7-3-4-8-14(13)19(23)26/h3-10,12H,11H2,1-2H3
• InChIKey: IINXRLHYGKUSQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-{[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}isoindole-1,3-dione
• 别名: 2-[(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0908859
• LogD (pH = 7.4): 3.0909204
• Log P: 3.090921
• 摩尔折射率: 97.6693 cm^3
• 极化性: 35.65712 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.04
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4