4-(1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazol-2-yl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 698419
• 分子式: C20H18N6OS
• 平均质量: 390.46152
• 单一同位素质量: 390.12628023
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1n(Cc2nc3n(c2)ccs3)ccn1
• Canonical SMILES: Cc1c(c2nccn2Cc2cn3c(n2)scc3)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C20H18N6OS/c1-14-17(19(27)26(23(14)2)16-6-4-3-5-7-16)18-21-8-9-24(18)12-15-13-25-10-11-28-20(25)22-15/h3-11,13H,12H2,1-2H3
• InChIKey: JHJOXGFVWLBTCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazol-2-yl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-(1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}imidazol-2-yl)-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1H-imidazol-2-yl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9831718
• LogD (pH = 7.4): 1.9956001
• Log P: 1.9957606
• 摩尔折射率: 119.7424 cm^3
• 极化性: 40.389194 Å^3
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.0
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 4