{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 427612
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: c1(nc2n(c1CNCc1cn(nc1)C)ccs2)C(=O)N1CCCCCCC1
• Canonical SMILES: Cn1ncc(c1)CNCc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C19H26N6OS/c1-23-14-15(12-21-23)11-20-13-16-17(22-19-25(16)9-10-27-19)18(26)24-7-5-3-2-4-6-8-24/h9-10,12,14,20H,2-8,11,13H2,1H3
• InChIKey: QVGBMTATDJPGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.017580735
• LogD (pH = 7.4): 1.5575988
• Log P: 1.84728
• 摩尔折射率: 129.9977 cm^3
• 极化性: 40.368507 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: 0.72
• LOG S: -3.98
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 5