1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 566230
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C18H21N5O2S/c1-12-3-4-17(25-12)15-9-16(21-20-15)18(24)23-7-5-22(6-8-23)10-14-11-26-13(2)19-14/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,21)
• InChIKey: WFQWDWOQGQLHMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.664766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0606372
• LogD (pH = 7.4): 1.1983429
• Log P: 1.223229
• 摩尔折射率: 100.5891 cm^3
• 极化性: 38.717525 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.52
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4