1-(4-{[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 577172
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1(nc(nc1Cc1cc(sc1)C(=O)C)C(C)C)c1ncccc1
• Canonical SMILES: CC(c1nn(c(n1)Cc1csc(c1)C(=O)C)c1ccccn1)C
• InChI: InChI=1S/C17H18N4OS/c1-11(2)17-19-16(9-13-8-14(12(3)22)23-10-13)21(20-17)15-6-4-5-7-18-15/h4-8,10-11H,9H2,1-3H3
• InChIKey: DSJUPNCHNDKPPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-{4-[(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.932211
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.811498
• LogD (pH = 7.4): 3.8116
• Log P: 3.8116012
• 摩尔折射率: 92.0315 cm^3
• 极化性: 34.167927 Å^3
• 极化表面积: 60.67 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: 0
• Log P: 2.03
• LOG S: -3.31
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 5