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

• ChemBase编号: 407567
• 分子式: C21H21N5S
• 平均质量: 375.48994
• 单一同位素质量: 375.1517667
• SMILES: c1(n(cnc1c1ccccc1)C1c2nc(sc2CCC1)C)c1c(nc[nH]1)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)n1cnc(c1c1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C21H21N5S/c1-13-18(23-11-22-13)21-19(15-7-4-3-5-8-15)24-12-26(21)16-9-6-10-17-20(16)25-14(2)27-17/h3-5,7-8,11-12,16H,6,9-10H2,1-2H3,(H,22,23)
• InChIKey: ZNRNQVVQXQFNOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-methyl-4-[5-(5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 5'-methyl-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-5-phenyl-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.02694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8678906
• LogD (pH = 7.4): 3.4556239
• Log P: 3.4728794
• 摩尔折射率: 107.0457 cm^3
• 极化性: 43.23421 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.96
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3