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

• ChemBase编号: 767838
• 分子式: C22H29ClN6O
• 平均质量: 428.95826
• 单一同位素质量: 428.20913726
• SMILES: c1(nc2n(c1CNCc1nn(c(c1)C)C)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CNCc1nn(c(c1)C)C)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C22H29ClN6O/c1-16-12-18(26-27(16)2)13-24-14-19-21(25-20-9-8-17(23)15-29(19)20)22(30)28-10-6-4-3-5-7-11-28/h8-9,12,15,24H,3-7,10-11,13-14H2,1-2H3
• InChIKey: SSHIAQYDIQOIFJ-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}[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[(1,5-dimethylpyrazol-3-yl)methyl]amine
• 别名: 1-[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4191374
• LogD (pH = 7.4): 2.6090624
• Log P: 2.6986566
• 摩尔折射率: 131.854 cm^3
• 极化性: 45.3088 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: 1.95
• LOG S: -5.36
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 5