(5-{1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}furan-2-yl)methanol

• ChemBase编号: 479584
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(nc2c(s1)CCCC2)C(n1nnc(c1)c1oc(cc1)CO)C
• Canonical SMILES: OCc1ccc(o1)c1nnn(c1)C(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C16H18N4O2S/c1-10(16-17-12-4-2-3-5-15(12)23-16)20-8-13(18-19-20)14-7-6-11(9-21)22-14/h6-8,10,21H,2-5,9H2,1H3
• InChIKey: RZDQCVUZATYJJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,2,3-triazol-4-yl}furan-2-yl)methanol
• 别名: (5-{1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.6791315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7488356
• LogD (pH = 7.4): 2.7499948
• Log P: 2.75001
• 摩尔折射率: 97.8053 cm^3
• 极化性: 34.0149 Å^3
• 极化表面积: 76.97 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: 2.56
• LOG S: -3.8
• 极化表面积: 76.97 Å^2
• 可自由旋转的化学键: 4