3-{[5-(1-cyclopentyl-1H-imidazol-2-yl)furan-2-yl]sulfanyl}-4-methyl-4H-1,2,4-triazole

• ChemBase编号: 394379
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(n(cnn1)C)Sc1oc(c2n(ccn2)C2CCCC2)cc1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)c1nccn1C1CCCC1
• InChI: InChI=1S/C15H17N5OS/c1-19-10-17-18-15(19)22-13-7-6-12(21-13)14-16-8-9-20(14)11-4-2-3-5-11/h6-11H,2-5H2,1H3
• InChIKey: SPOBYMFDLPEGCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(1-cyclopentyl-1H-imidazol-2-yl)furan-2-yl]sulfanyl}-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{[5-(1-cyclopentylimidazol-2-yl)furan-2-yl]sulfanyl}-4-methyl-1,2,4-triazole
• 别名: 3-{[5-(1-cyclopentyl-1H-imidazol-2-yl)-2-furyl]thio}-4-methyl-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.543785
• LogD (pH = 7.4): 2.624068
• Log P: 2.6252155
• 摩尔折射率: 97.2936 cm^3
• 极化性: 33.057682 Å^3
• 极化表面积: 61.67 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: 0
• Log P: 2.18
• LOG S: -3.36
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4