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

• ChemBase编号: 652695
• 分子式: C24H23N5S
• 平均质量: 413.53792
• 单一同位素质量: 413.16741676
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCc1nc2n(c1)ccs2)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCc1cn2c(n1)scc2)c1ccc(cc1)C
• InChI: InChI=1S/C24H23N5S/c1-17-6-8-22(9-7-17)29-15-20(23(27-29)19-5-3-4-18(2)12-19)13-25-14-21-16-28-10-11-30-24(28)26-21/h3-12,15-16,25H,13-14H2,1-2H3
• InChIKey: RBPXTMLXZKMCCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {imidazo[2,1-b][1,3]thiazol-6-ylmethyl}({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {imidazo[2,1-b][1,3]thiazol-6-ylmethyl}({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amine
• 别名: (imidazo[2,1-b][1,3]thiazol-6-ylmethyl){[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0778286
• LogD (pH = 7.4): 4.7818723
• Log P: 5.303282
• 摩尔折射率: 134.0591 cm^3
• 极化性: 48.374165 Å^3
• 极化表面积: 47.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.34
• LOG S: -7.04
• 极化表面积: 47.15 Å^2
• 可自由旋转的化学键: 6