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

• ChemBase编号: 412012
• 分子式: C22H24N6O2S
• 平均质量: 436.52996
• 单一同位素质量: 436.16814504
• SMILES: c1(nc2n(c1CNCc1cn(nc1)c1c(OC)cccc1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNCc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H24N6O2S/c1-30-19-7-3-2-6-17(19)28-15-16(13-24-28)12-23-14-18-20(21(29)26-8-4-5-9-26)25-22-27(18)10-11-31-22/h2-3,6-7,10-11,13,15,23H,4-5,8-9,12,14H2,1H3
• InChIKey: NCNSAAHXTMLLTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC传统名: {[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: 1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17924972
• LogD (pH = 7.4): 1.7394298
• Log P: 2.0138612
• 摩尔折射率: 132.1162 cm^3
• 极化性: 45.85939 Å^3
• 极化表面积: 76.69 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: 7
• 质子供体: 1
• Log P: 1.23
• LOG S: -5.25
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 6