1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 373025
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CCN(CCn2ncnc2)CC1
• Canonical SMILES: c1[nH]nc(c1)c1ccc(o1)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C16H21N7O/c1-2-16(15-3-4-18-20-15)24-14(1)11-22-7-5-21(6-8-22)9-10-23-13-17-12-19-23/h1-4,12-13H,5-11H2,(H,18,20)
• InChIKey: HRMSJSBLYZOUHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.6158088
• LogD (pH = 7.4): 0.10562791
• Log P: 0.6223309
• 摩尔折射率: 103.5373 cm^3
• 极化性: 35.615616 Å^3
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.20728
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: -0.53
• LOG S: -1.44
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6