2-methyl-6-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}-1,3-benzothiazole

• ChemBase编号: 665095
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: c1(c2n(c3cc4sc(nc4cc3)C)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)n1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C18H19N7S/c1-12-21-15-3-2-14(10-17(15)26-12)24-9-8-20-18(24)16-11-25(23-22-16)13-4-6-19-7-5-13/h2-3,8-11,13,19H,4-7H2,1H3
• InChIKey: XTGMTZDYRHGDOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}-1,3-benzothiazole
• IUPAC传统名: 2-methyl-6-{2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]imidazol-1-yl}-1,3-benzothiazole
• 别名: 2-methyl-6-[2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-imidazol-1-yl]-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1606392
• LogD (pH = 7.4): -0.50783277
• Log P: 2.101064
• 摩尔折射率: 131.6642 cm^3
• 极化性: 40.605087 Å^3
• 极化表面积: 73.45 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.74
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 3