1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 322734
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(C(=O)N2CCN(CCn3ncnc3)CC2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1ccnc1)N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C17H21N7O2/c25-17(16-2-1-15(26-16)11-22-4-3-18-13-22)23-8-5-21(6-9-23)7-10-24-14-19-12-20-24/h1-4,12-14H,5-11H2
• InChIKey: WZVSDJOCGBEEOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7718204
• LogD (pH = 7.4): -0.6127589
• Log P: -0.528654
• 摩尔折射率: 107.8789 cm^3
• 极化性: 35.561005 Å^3
• 极化表面积: 85.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.21
• LOG S: -2.07
• 极化表面积: 85.22 Å^2
• 可自由旋转的化学键: 6