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

• ChemBase编号: 374652
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: n1c(n[nH]c1CCn1c(c2oc(cc2)CO)ncc1)c1ccncc1
• Canonical SMILES: OCc1ccc(o1)c1nccn1CCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C17H16N6O2/c24-11-13-1-2-14(25-13)17-19-8-10-23(17)9-5-15-20-16(22-21-15)12-3-6-18-7-4-12/h1-4,6-8,10,24H,5,9,11H2,(H,20,21,22)
• InChIKey: GCHBQEKLOQYTMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.021049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0528584
• LogD (pH = 7.4): 1.1412513
• Log P: 1.1435442
• 摩尔折射率: 112.8501 cm^3
• 极化性: 35.172913 Å^3
• 极化表面积: 105.65 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: 6
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.66
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 6