{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amine

• ChemBase编号: 386883
• 分子式: C21H28ClN7O
• 平均质量: 429.94632
• 单一同位素质量: 429.20438623
• SMILES: c1(nc2n(c1CNCCc1nnc([nH]1)C)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCc1nnc([nH]1)C)cc(cc2)Cl)N1CCCCCCC1
• InChI: InChI=1S/C21H28ClN7O/c1-15-24-18(27-26-15)9-10-23-13-17-20(25-19-8-7-16(22)14-29(17)19)21(30)28-11-5-3-2-4-6-12-28/h7-8,14,23H,2-6,9-13H2,1H3,(H,24,26,27)
• InChIKey: QHCTVIYGVJHLDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amine
• 别名: N-{[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-2-(5-methyl-4H-1,2,4-triazol-3-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 11.459976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.400255
• LogD (pH = 7.4): 0.29633382
• Log P: 1.3440856
• 摩尔折射率: 119.9612 cm^3
• 极化性: 44.462795 Å^3
• 极化表面积: 91.21 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: 6
• 质子供体: 2
• Log P: 1.36
• LOG S: -4.73
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 6