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

• ChemBase编号: 641153
• 分子式: C22H29ClN6O
• 平均质量: 428.95826
• 单一同位素质量: 428.20913726
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(CCc1c[nH]nc1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCCCCCC1)CCc1c[nH]nc1
• InChI: InChI=1S/C22H29ClN6O/c1-27(12-9-17-13-24-25-14-17)16-19-21(26-20-8-7-18(23)15-29(19)20)22(30)28-10-5-3-2-4-6-11-28/h7-8,13-15H,2-6,9-12,16H2,1H3,(H,24,25)
• InChIKey: KUZCBORHXDHVSI-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}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• 别名: N-{[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-N-methyl-2-(1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.517548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4830657
• LogD (pH = 7.4): 2.249172
• Log P: 2.9656565
• 摩尔折射率: 122.0602 cm^3
• 极化性: 45.391304 Å^3
• 极化表面积: 69.53 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: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.98
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 6