1-(5-methyl-2-phenylfuran-3-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 618195
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: Cc1cc(c(o1)c1ccccc1)C(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C20H23N5O2/c1-16-13-18(19(27-16)17-5-3-2-4-6-17)20(26)24-10-7-23(8-11-24)9-12-25-15-21-14-22-25/h2-6,13-15H,7-12H2,1H3
• InChIKey: HKYQAZDTXBQYQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-2-phenylfuran-3-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(5-methyl-2-phenylfuran-3-carbonyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-(5-methyl-2-phenyl-3-furoyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5900962
• LogD (pH = 7.4): 1.5241286
• Log P: 1.5684525
• 摩尔折射率: 115.8232 cm^3
• 极化性: 40.033585 Å^3
• 极化表面积: 67.4 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: 0
• Log P: 1.45
• LOG S: -3.1
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5