5-(1-{5-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 709065
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1(c(c(nc1)c1ccccc1)/C(=C/c1occc1)/C)C(c1nnn[nH]1)C
• Canonical SMILES: C/C(=C\c1ccco1)/c1c(ncn1C(c1nnn[nH]1)C)c1ccccc1
• InChI: InChI=1S/C19H18N6O/c1-13(11-16-9-6-10-26-16)18-17(15-7-4-3-5-8-15)20-12-25(18)14(2)19-21-23-24-22-19/h3-12,14H,1-2H3,(H,21,22,23,24)/b13-11+
• InChIKey: NNILDLLWMGVGQF-ACCUITESSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{5-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-(1-{5-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-4-phenylimidazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole
• 别名: 5-(1-{5-[(E)-2-(2-furyl)-1-methylvinyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 4.464893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1866097
• LogD (pH = 7.4): 1.7599728
• Log P: 2.3034217
• 摩尔折射率: 101.373 cm^3
• 极化性: 38.241615 Å^3
• 极化表面积: 85.42 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: 2.78
• LOG S: -4.1
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5