2-[4-phenyl-1-(pyridin-3-ylmethyl)-1H-imidazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 817937
• 分子式: C22H20N4S
• 平均质量: 372.486
• 单一同位素质量: 372.14086766
• SMILES: c1(c2nc3c(s2)CCCC3)n(cnc1c1ccccc1)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)Cn1cnc(c1c1nc2c(s1)CCCC2)c1ccccc1
• InChI: InChI=1S/C22H20N4S/c1-2-8-17(9-3-1)20-21(22-25-18-10-4-5-11-19(18)27-22)26(15-24-20)14-16-7-6-12-23-13-16/h1-3,6-9,12-13,15H,4-5,10-11,14H2
• InChIKey: GTRCUGBDBRAVSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-phenyl-1-(pyridin-3-ylmethyl)-1H-imidazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-[5-phenyl-3-(pyridin-3-ylmethyl)imidazol-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-[4-phenyl-1-(pyridin-3-ylmethyl)-1H-imidazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.483327
• LogD (pH = 7.4): 4.677399
• Log P: 4.680502
• 摩尔折射率: 118.3134 cm^3
• 极化性: 43.114037 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.07
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4