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

• ChemBase编号: 753182
• 分子式: C15H16N6S2
• 平均质量: 344.45774
• 单一同位素质量: 344.08778654
• SMILES: c1(c2nc3c(s2)CCCC3)nnn(c1)Cc1nc2n(c1)CCS2
• Canonical SMILES: C1CCc2c(C1)sc(n2)c1nnn(c1)Cc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H16N6S2/c1-2-4-13-11(3-1)17-14(23-13)12-9-21(19-18-12)8-10-7-20-5-6-22-15(20)16-10/h7,9H,1-6,8H2
• InChIKey: QNLOZMPFRLJSOU-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-1,2,3-triazol-4-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}-1,2,3-triazol-4-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-1,2,3-triazol-4-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.299755
• LogD (pH = 7.4): 3.3401196
• Log P: 3.3406608
• 摩尔折射率: 112.6612 cm^3
• 极化性: 34.949966 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.56
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3