1-(cyclohexylmethyl)-5-[5-(1H-imidazol-1-ylmethyl)furan-2-yl]-1H-1,2,4-triazole

• ChemBase编号: 769107
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(n(ncn1)CC1CCCCC1)c1oc(cc1)Cn1cncc1
• Canonical SMILES: C1CCC(CC1)Cn1ncnc1c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C17H21N5O/c1-2-4-14(5-3-1)10-22-17(19-12-20-22)16-7-6-15(23-16)11-21-9-8-18-13-21/h6-9,12-14H,1-5,10-11H2
• InChIKey: RTARPMHDODRREU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[5-(1H-imidazol-1-ylmethyl)furan-2-yl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[5-(imidazol-1-ylmethyl)furan-2-yl]-1,2,4-triazole
• 别名: 1-(cyclohexylmethyl)-5-[5-(1H-imidazol-1-ylmethyl)-2-furyl]-1H-1,2,4-triazole

理论计算性质

JChem

• LogD (pH = 7.4): 2.6019757
• Log P: 2.6635666
• 摩尔折射率: 109.7146 cm^3
• 极化性: 33.65459 Å^3
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1373856

Provided by Chembridge

• Log P: 2.2
• LOG S: -3.35
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0