3-[1-(2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]propanamide

• ChemBase编号: 768063
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1(nc(nc1CCC(=O)N)c1cnccc1)c1c2c(ccc1)CCC2
• Canonical SMILES: NC(=O)CCc1nc(nn1c1cccc2c1CCC2)c1cccnc1
• InChI: InChI=1S/C19H19N5O/c20-17(25)9-10-18-22-19(14-6-3-11-21-12-14)23-24(18)16-8-2-5-13-4-1-7-15(13)16/h2-3,5-6,8,11-12H,1,4,7,9-10H2,(H2,20,25)
• InChIKey: JAXUDBPIBFKVGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1H-inden-4-yl)-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]propanamide
• IUPAC传统名: 3-[2-(2,3-dihydro-1H-inden-4-yl)-5-(pyridin-3-yl)-1,2,4-triazol-3-yl]propanamide
• 别名: 3-[1-(2,3-dihydro-1H-inden-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.089228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6003377
• LogD (pH = 7.4): 2.6069646
• Log P: 2.60705
• 摩尔折射率: 106.8854 cm^3
• 极化性: 37.27828 Å^3
• 极化表面积: 86.69 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.13
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 5