1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 791502
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(n2c(nc1C)cccc2)CN1CCN(CCn2ncnc2)CC1
• Canonical SMILES: Cc1nc2n(c1CN1CCN(CC1)CCn1cncn1)cccc2
• InChI: InChI=1S/C17H23N7/c1-15-16(24-5-3-2-4-17(24)20-15)12-22-8-6-21(7-9-22)10-11-23-14-18-13-19-23/h2-5,13-14H,6-12H2,1H3
• InChIKey: JIKXVNQOGYXABD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 2-methyl-3-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)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): -2.5008209
• LogD (pH = 7.4): -0.42205524
• Log P: 0.14249836
• 摩尔折射率: 107.1647 cm^3
• 极化性: 35.703228 Å^3
• 极化表面积: 54.49 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: 0
• Log P: -0.26
• LOG S: -1.65
• 极化表面积: 54.49 Å^2
• 可自由旋转的化学键: 5