1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 430964
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H21N7O/c1-14-2-3-16-20-15(11-23(16)10-14)17(25)22-7-4-21(5-8-22)6-9-24-13-18-12-19-24/h2-3,10-13H,4-9H2,1H3
• InChIKey: MXLLAKJLTTUBSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 6-methyl-2-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.530947
• LogD (pH = 7.4): 0.31290162
• Log P: 0.34699443
• 摩尔折射率: 107.694 cm^3
• 极化性: 35.203655 Å^3
• 极化表面积: 71.56 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: 5
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.63
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 4