4-{1-cyclohexyl-5-[5-(hydroxymethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase编号: 515520
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nc(nn1C1CCCCC1)c1ccc(C(=O)N)cc1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nc(nn1C1CCCCC1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H22N4O3/c21-18(26)13-6-8-14(9-7-13)19-22-20(17-11-10-16(12-25)27-17)24(23-19)15-4-2-1-3-5-15/h6-11,15,25H,1-5,12H2,(H2,21,26)
• InChIKey: URSXPNXZUMTUKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-cyclohexyl-5-[5-(hydroxymethyl)furan-2-yl]-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC传统名: 4-{1-cyclohexyl-5-[5-(hydroxymethyl)furan-2-yl]-1,2,4-triazol-3-yl}benzamide
• 别名: 4-{1-cyclohexyl-5-[5-(hydroxymethyl)-2-furyl]-1H-1,2,4-triazol-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.480344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7244034
• LogD (pH = 7.4): 2.7244043
• Log P: 2.7244046
• 摩尔折射率: 133.8251 cm^3
• 极化性: 39.21011 Å^3
• 极化表面积: 107.17 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: 2.64
• LOG S: -4.13
• 极化表面积: 107.17 Å^2
• 可自由旋转的化学键: 5