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

• ChemBase编号: 597452
• 分子式: C23H31ClN6O
• 平均质量: 442.98484
• 单一同位素质量: 442.22478732
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CNC(c1c(nn(c1)C)C)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CC(c1cn(nc1C)C)NCc1c(nc2n1cc(Cl)cc2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C23H31ClN6O/c1-16(19-15-28(3)27-17(19)2)25-13-20-22(26-21-10-9-18(24)14-30(20)21)23(31)29-11-7-5-4-6-8-12-29/h9-10,14-16,25H,4-8,11-13H2,1-3H3
• InChIKey: FMBPQRZSJBQFTJ-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}[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[1-(1,3-dimethylpyrazol-4-yl)ethyl]amine
• 别名: N-{[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-1-(1,3-dimethyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86900914
• LogD (pH = 7.4): 2.538281
• Log P: 2.9655685
• 摩尔折射率: 136.2368 cm^3
• 极化性: 47.143974 Å^3
• 极化表面积: 67.46 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: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -5.36
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 5