1-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1H-1,2,3-triazole

• ChemBase编号: 375115
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c1(c2nnn(c2)CC(c2sccc2)OC)nc(n2c1cccc2)C
• Canonical SMILES: COC(c1cccs1)Cn1nnc(c1)c1nc(n2c1cccc2)C
• InChI: InChI=1S/C17H17N5OS/c1-12-18-17(14-6-3-4-8-22(12)14)13-10-21(20-19-13)11-15(23-2)16-7-5-9-24-16/h3-10,15H,11H2,1-2H3
• InChIKey: RFVBTTMASSBHGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1H-1,2,3-triazole
• IUPAC传统名: 1-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1,2,3-triazole
• 别名: 1-{1-[2-methoxy-2-(2-thienyl)ethyl]-1H-1,2,3-triazol-4-yl}-3-methylimidazo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5265782
• LogD (pH = 7.4): 2.5563037
• Log P: 2.6505268
• 摩尔折射率: 104.6462 cm^3
• 极化性: 36.996468 Å^3
• 极化表面积: 57.24 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: 2.32
• LOG S: -3.66
• 极化表面积: 57.24 Å^2
• 可自由旋转的化学键: 5