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

• ChemBase编号: 668138
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2oc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C17H22N6O/c1-21-7-6-18-17(21)13-23-10-8-22(9-11-23)12-14-2-3-16(24-14)15-4-5-19-20-15/h2-7H,8-13H2,1H3,(H,19,20)
• InChIKey: AVCSZUWMJAJOSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.20728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5546798
• LogD (pH = 7.4): 0.6102784
• Log P: 0.9821152
• 摩尔折射率: 93.1619 cm^3
• 极化性: 36.50267 Å^3
• 极化表面积: 66.12 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: 1
• Log P: 0.37
• LOG S: -0.89
• 极化表面积: 66.12 Å^2
• 可自由旋转的化学键: 5