2-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 574003
• 分子式: C16H17N5S2
• 平均质量: 343.46968
• 单一同位素质量: 343.09253757
• SMILES: c1(nc2c(s1)CCCC2)c1n(Cc2nc3n(c2)CCS3)ccn1
• Canonical SMILES: C1CCc2c(C1)sc(n2)c1nccn1Cc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H17N5S2/c1-2-4-13-12(3-1)19-15(23-13)14-17-5-6-20(14)9-11-10-21-7-8-22-16(21)18-11/h5-6,10H,1-4,7-9H2
• InChIKey: LWOGYFPTDVLQCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}imidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-[1-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1H-imidazol-2-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): 3.3032367
• LogD (pH = 7.4): 3.3894126
• Log P: 3.390577
• 摩尔折射率: 113.5897 cm^3
• 极化性: 35.13846 Å^3
• 极化表面积: 48.53 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: 4.02
• LOG S: -5.14
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3