3-(5-methylfuran-2-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 730284
• 分子式: C17H14N6O2S
• 平均质量: 366.39706
• 单一同位素质量: 366.08989472
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C17H14N6O2S/c1-10-2-3-15(25-10)12-6-13(23-22-12)16(24)20-7-11-9-26-17(21-11)14-8-18-4-5-19-14/h2-6,8-9H,7H2,1H3,(H,20,24)(H,22,23)
• InChIKey: ROMAQHRWSAHBOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.689958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0043688
• LogD (pH = 7.4): 0.9834657
• Log P: 1.0046445
• 摩尔折射率: 105.6174 cm^3
• 极化性: 37.30487 Å^3
• 极化表面积: 109.59 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: 6
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.19
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5