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

• ChemBase编号: 405749
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(n(cnc1c1ccccc1)Cc1n(cnn1)CCC)c1oc(cc1)CO
• Canonical SMILES: CCCn1cnnc1Cn1cnc(c1c1ccc(o1)CO)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-2-10-24-14-22-23-18(24)11-25-13-21-19(15-6-4-3-5-7-15)20(25)17-9-8-16(12-26)27-17/h3-9,13-14,26H,2,10-12H2,1H3
• InChIKey: WFFKBKLFFZFNKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6699861
• LogD (pH = 7.4): 1.7127969
• Log P: 1.7133763
• 摩尔折射率: 104.0516 cm^3
• 极化性: 41.110302 Å^3
• 极化表面积: 81.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.03
• 极化表面积: 81.9 Å^2
• 可自由旋转的化学键: 7