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

• ChemBase编号: 702773
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(n(c2ccc(Cc3nnc([nH]3)C)cc2)ccn1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nccn1c1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C18H17N5O2/c1-12-20-17(22-21-12)10-13-2-4-14(5-3-13)23-9-8-19-18(23)16-7-6-15(11-24)25-16/h2-9,24H,10-11H2,1H3,(H,20,21,22)
• InChIKey: YQYJHRREIKWNRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.250653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.92821467
• LogD (pH = 7.4): 0.97493094
• Log P: 0.9756262
• 摩尔折射率: 114.9666 cm^3
• 极化性: 36.065105 Å^3
• 极化表面积: 92.76 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: 2
• Log P: 1.11
• LOG S: -2.59
• 极化表面积: 92.76 Å^2
• 可自由旋转的化学键: 5