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

• ChemBase编号: 726874
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C17H21N5OS/c1-13-19-14(12-24-13)10-21-6-8-22(9-7-21)11-15-2-3-17(23-15)16-4-5-18-20-16/h2-5,12H,6-11H2,1H3,(H,18,20)
• InChIKey: QYWNKAVKVHCWJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24534012
• LogD (pH = 7.4): 1.3571844
• Log P: 1.6670722
• 摩尔折射率: 95.1103 cm^3
• 极化性: 37.45804 Å^3
• 极化表面积: 61.19 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: 0.65
• LOG S: -1.24
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 5