1-{4-[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 585362
• 分子式: C17H16N4OS
• 平均质量: 324.40014
• 单一同位素质量: 324.10448215
• SMILES: n1(c(nc(n1)C1CC1)c1cc(sc1)C(=O)C)c1ncccc1C
• Canonical SMILES: Cc1cccnc1n1nc(nc1c1csc(c1)C(=O)C)C1CC1
• InChI: InChI=1S/C17H16N4OS/c1-10-4-3-7-18-16(10)21-17(19-15(20-21)12-5-6-12)13-8-14(11(2)22)23-9-13/h3-4,7-9,12H,5-6H2,1-2H3
• InChIKey: HBMYFEOUONEYGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.802249
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8780286
• LogD (pH = 7.4): 3.878194
• Log P: 3.878196
• 摩尔折射率: 101.2095 cm^3
• 极化性: 34.12657 Å^3
• 极化表面积: 60.67 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: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.2
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 4