({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 710675
• 分子式: C17H15ClFN5S
• 平均质量: 375.8509032
• 单一同位素质量: 375.07207241
• SMILES: n1c2n(c(c1Cl)CN(Cc1c([nH]nc1)c1ccc(cc1)F)C)ccs2
• Canonical SMILES: CN(Cc1c(Cl)nc2n1ccs2)Cc1cn[nH]c1c1ccc(cc1)F
• InChI: InChI=1S/C17H15ClFN5S/c1-23(10-14-16(18)21-17-24(14)6-7-25-17)9-12-8-20-22-15(12)11-2-4-13(19)5-3-11/h2-8H,9-10H2,1H3,(H,20,22)
• InChIKey: WGAZFAYJJMAZNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)({[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl})methylamine
• 别名: 1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.594153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2755103
• LogD (pH = 7.4): 3.1769137
• Log P: 3.217456
• 摩尔折射率: 111.3288 cm^3
• 极化性: 37.980206 Å^3
• 极化表面积: 49.22 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.82
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 5