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

• ChemBase编号: 837660
• 分子式: C18H17N7S
• 平均质量: 363.43948
• 单一同位素质量: 363.12661458
• SMILES: c1(nc2c(s1)CCCC2)c1n(Cc2cc(c3nnn[nH]3)ccc2)ccn1
• Canonical SMILES: n1nnc([nH]1)c1cccc(c1)Cn1ccnc1c1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H17N7S/c1-2-7-15-14(6-1)20-18(26-15)17-19-8-9-25(17)11-12-4-3-5-13(10-12)16-21-23-24-22-16/h3-5,8-10H,1-2,6-7,11H2,(H,21,22,23,24)
• InChIKey: FEDUFGPGBMERTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-imidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-(1-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}imidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{1-[3-(1H-tetrazol-5-yl)benzyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• Acid pKa: 4.4269147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5062618
• LogD (pH = 7.4): 2.004675
• Log P: 2.9915557
• 摩尔折射率: 133.1562 cm^3
• 极化性: 37.703766 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 5.36
• LOG S: -6.42
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4