[5-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-1,2,3-triazol-4-yl)furan-2-yl]methanol

• ChemBase编号: 508174
• 分子式: C11H13N7O2S
• 平均质量: 307.33162
• 单一同位素质量: 307.08514369
• SMILES: c1(nnn(c1)CCSc1n(nnn1)C)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nnn(c1)CCSc1nnnn1C
• InChI: InChI=1S/C11H13N7O2S/c1-17-11(13-14-16-17)21-5-4-18-6-9(12-15-18)10-3-2-8(7-19)20-10/h2-3,6,19H,4-5,7H2,1H3
• InChIKey: LWRAZPURDWVKBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.679282
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.50017184
• LogD (pH = 7.4): 0.50017196
• Log P: 0.5001722
• 摩尔折射率: 101.1679 cm^3
• 极化性: 29.7327 Å^3
• 极化表面积: 107.68 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: 7
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.62
• 极化表面积: 107.68 Å^2
• 可自由旋转的化学键: 6