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

• ChemBase编号: 848531
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCc1nc(sc1)c1ccncc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C19H17N5O2S/c1-12-2-3-17(26-12)15-10-16(24-23-15)18(25)21-9-6-14-11-27-19(22-14)13-4-7-20-8-5-13/h2-5,7-8,10-11H,6,9H2,1H3,(H,21,25)(H,23,24)
• InChIKey: AZOPYFOEKDTKBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.696194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0699086
• LogD (pH = 7.4): 2.0525532
• Log P: 2.0734792
• 摩尔折射率: 112.8457 cm^3
• 极化性: 40.00259 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.57
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6