1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole

• ChemBase编号: 491740
• 分子式: C19H16N6S
• 平均质量: 360.43554
• 单一同位素质量: 360.11571554
• SMILES: c12nc(cn1ccs2)Cn1c(ncc1)c1c(Cn2nccc2)cccc1
• Canonical SMILES: c1ccc(c(c1)c1nccn1Cc1cn2c(n1)scc2)Cn1cccn1
• InChI: InChI=1S/C19H16N6S/c1-2-5-17(15(4-1)12-25-8-3-6-21-25)18-20-7-9-23(18)13-16-14-24-10-11-26-19(24)22-16/h1-11,14H,12-13H2
• InChIKey: HVMRLPUJGMZGIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3295515
• LogD (pH = 7.4): 2.864221
• Log P: 2.8815053
• 摩尔折射率: 134.0719 cm^3
• 极化性: 38.563686 Å^3
• 极化表面积: 52.94 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: 0
• Log P: 2.9
• LOG S: -4.3
• 极化表面积: 52.94 Å^2
• 可自由旋转的化学键: 5