(5-{1-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}furan-2-yl)methanol

• ChemBase编号: 593959
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(nnn(c1)CC(c1c(ccs1)C)N(C)C)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nnn(c1)CC(c1sccc1C)N(C)C
• InChI: InChI=1S/C16H20N4O2S/c1-11-6-7-23-16(11)14(19(2)3)9-20-8-13(17-18-20)15-5-4-12(10-21)22-15/h4-8,14,21H,9-10H2,1-3H3
• InChIKey: GDAIAULMGFSVBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{1-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1,2,3-triazol-4-yl}furan-2-yl)methanol
• 别名: (5-{1-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-1H-1,2,3-triazol-4-yl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.679274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39218616
• LogD (pH = 7.4): 1.3564351
• Log P: 2.4953911
• 摩尔折射率: 101.3999 cm^3
• 极化性: 35.366272 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.15
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 6