N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 456514
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n12c(c(nc1ccc(c2)C)C)C(=O)NCCSc1n(c(nn1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2c(C)nc3n2cc(C)cc3)nnc1C
• InChI: InChI=1S/C17H22N6OS/c1-5-22-13(4)20-21-17(22)25-9-8-18-16(24)15-12(3)19-14-7-6-11(2)10-23(14)15/h6-7,10H,5,8-9H2,1-4H3,(H,18,24)
• InChIKey: IDQPIRJXLKHVFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.005287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7524233
• LogD (pH = 7.4): 0.8759463
• Log P: 0.8777881
• 摩尔折射率: 103.2031 cm^3
• 极化性: 37.32654 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.17
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6