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

• ChemBase编号: 742512
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n12c(c(nc1cccc2)C)CC(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C16H20N6O/c1-4-22-16(17-10-18-22)12(3)20-15(23)9-13-11(2)19-14-7-5-6-8-21(13)14/h5-8,10,12H,4,9H2,1-3H3,(H,20,23)
• InChIKey: VDBVFTYQTADEOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.775692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39065415
• LogD (pH = 7.4): 0.3041541
• Log P: 0.32995465
• 摩尔折射率: 99.6915 cm^3
• 极化性: 32.76067 Å^3
• 极化表面积: 77.11 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: 0.42
• LOG S: -1.84
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5