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

• ChemBase编号: 622775
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(n(nc(n1)C)CC1CCCCC1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nc(nn1CC1CCCCC1)C
• InChI: InChI=1S/C15H21N3O2/c1-11-16-15(14-8-7-13(10-19)20-14)18(17-11)9-12-5-3-2-4-6-12/h7-8,12,19H,2-6,9-10H2,1H3
• InChIKey: JDPZQLMCVQKRBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.687287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4210627
• LogD (pH = 7.4): 2.4210675
• Log P: 2.421068
• 摩尔折射率: 98.6908 cm^3
• 极化性: 29.707502 Å^3
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.94
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 4