{5-[1-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-imidazol-2-yl]furan-2-yl}methanol

• ChemBase编号: 504256
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c12n(nc(s1)C)cc(n2)CCn1c(c2oc(cc2)CO)ncc1
• Canonical SMILES: OCc1ccc(o1)c1nccn1CCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C15H15N5O2S/c1-10-18-20-8-11(17-15(20)23-10)4-6-19-7-5-16-14(19)13-3-2-12(9-21)22-13/h2-3,5,7-8,21H,4,6,9H2,1H3
• InChIKey: FDCCKXBREZHNMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[1-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-imidazol-2-yl]furan-2-yl}methanol
• IUPAC传统名: {5-[1-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)imidazol-2-yl]furan-2-yl}methanol
• 别名: (5-{1-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-1H-imidazol-2-yl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.705863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.199336
• LogD (pH = 7.4): 1.2902898
• Log P: 1.2915939
• 摩尔折射率: 116.877 cm^3
• 极化性: 32.45555 Å^3
• 极化表面积: 81.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.66
• 极化表面积: 81.38 Å^2
• 可自由旋转的化学键: 5