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

• ChemBase编号: 591967
• 分子式: C22H23FN6OS
• 平均质量: 438.5210232
• 单一同位素质量: 438.16380861
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1cn(nc1)c1ccc(cc1)F)C)C(=O)N1CCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCC1)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN6OS/c1-26(13-16-12-24-29(14-16)18-6-4-17(23)5-7-18)15-19-20(21(30)27-8-2-3-9-27)25-22-28(19)10-11-31-22/h4-7,10-12,14H,2-3,8-9,13,15H2,1H3
• InChIKey: RWQJYFAKZSSULM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6438861
• LogD (pH = 7.4): 2.6441312
• Log P: 2.6972823
• 摩尔折射率: 131.1641 cm^3
• 极化性: 44.851616 Å^3
• 极化表面积: 58.67 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: 6
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.41
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 6