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

• ChemBase编号: 499567
• 分子式: C22H24N6OS
• 平均质量: 420.53056
• 单一同位素质量: 420.17323042
• SMILES: c1(nc2n(c1CNC(Cn1nccc1)c1ccccc1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNC(c1ccccc1)Cn1cccn1)ccs2)N1CCCC1
• InChI: InChI=1S/C22H24N6OS/c29-21(26-10-4-5-11-26)20-19(28-13-14-30-22(28)25-20)15-23-18(16-27-12-6-9-24-27)17-7-2-1-3-8-17/h1-3,6-9,12-14,18,23H,4-5,10-11,15-16H2
• InChIKey: CRAKPNKPEPFWQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-phenyl-2-(1H-pyrazol-1-yl)ethyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC传统名: [1-phenyl-2-(pyrazol-1-yl)ethyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: 1-phenyl-2-(1H-pyrazol-1-yl)-N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5293111
• LogD (pH = 7.4): 2.0951202
• Log P: 2.375062
• 摩尔折射率: 139.9539 cm^3
• 极化性: 44.421757 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.06
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7