2-{1-[2-methoxy-1-(pyridin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 535572
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c1(c2nc3c([nH]2)cccc3)nnn(c1)C(c1ncccc1)COC
• Canonical SMILES: COCC(n1nnc(c1)c1nc2c([nH]1)cccc2)c1ccccn1
• InChI: InChI=1S/C17H16N6O/c1-24-11-16(14-8-4-5-9-18-14)23-10-15(21-22-23)17-19-12-6-2-3-7-13(12)20-17/h2-10,16H,11H2,1H3,(H,19,20)
• InChIKey: WIMHXMAFQQSXCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-methoxy-1-(pyridin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[2-methoxy-1-(pyridin-2-yl)ethyl]-1,2,3-triazol-4-yl}-1H-1,3-benzodiazole
• 别名: 2-[1-(2-methoxy-1-pyridin-2-ylethyl)-1H-1,2,3-triazol-4-yl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.888286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4454436
• LogD (pH = 7.4): 2.4688075
• Log P: 2.4703622
• 摩尔折射率: 109.6808 cm^3
• 极化性: 35.695282 Å^3
• 极化表面积: 81.51 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: 1.05
• LOG S: -1.13
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5