2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide

• ChemBase编号: 586495
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: n12c(nc(c1)CNC(=O)CSc1nc(n[nH]1)C)cccc2C
• Canonical SMILES: O=C(CSc1[nH]nc(n1)C)NCc1nc2n(c1)c(C)ccc2
• InChI: InChI=1S/C14H16N6OS/c1-9-4-3-5-12-17-11(7-20(9)12)6-15-13(21)8-22-14-16-10(2)18-19-14/h3-5,7H,6,8H2,1-2H3,(H,15,21)(H,16,18,19)
• InChIKey: LDHDBBSQCZPWMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• IUPAC传统名: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• 别名: N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.310766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5503762
• LogD (pH = 7.4): 1.0635599
• Log P: 1.128404
• 摩尔折射率: 87.8457 cm^3
• 极化性: 32.166584 Å^3
• 极化表面积: 87.97 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: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -3.81
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5