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

• ChemBase编号: 512965
• 分子式: C23H27N5S
• 平均质量: 405.55898
• 单一同位素质量: 405.19871689
• SMILES: c12nc(cn1ccs2)CNCc1c(nn(c1)C)c1ccc(cc1)C1CCCCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)C1CCCCC1)CNCc1cn2c(n1)scc2
• InChI: InChI=1S/C23H27N5S/c1-27-15-20(13-24-14-21-16-28-11-12-29-23(28)25-21)22(26-27)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h7-12,15-17,24H,2-6,13-14H2,1H3
• InChIKey: MEQPAEXHMIDUAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4836245
• LogD (pH = 7.4): 4.1929307
• Log P: 4.7334695
• 摩尔折射率: 140.71 cm^3
• 极化性: 46.540848 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -6.7
• 极化表面积: 47.15 Å^2
• 可自由旋转的化学键: 6