N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide

• ChemBase编号: 4673
• 分子式: C20H14N6O2
• 平均质量: 370.36416
• 单一同位素质量: 370.11782372
• SMILES: c1c2c([nH]nc2c2cccc(NC(=O)c3occc3)c2)ccc1c1nc[nH]n1
• Canonical SMILES: O=C(c1ccco1)Nc1cccc(c1)c1n[nH]c2c1cc(cc2)c1n[nH]cn1
• InChI: InChI=1S/C20H14N6O2/c27-20(17-5-2-8-28-17)23-14-4-1-3-12(9-14)18-15-10-13(19-21-11-22-26-19)6-7-16(15)24-25-18/h1-11H,(H,23,27)(H,24,25)(H,21,22,26)
• InChIKey: LMDMJDCLPIVGQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide
• IUPAC传统名: N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide
• 别名: N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide

登记号

• PubChem SID: 99443491; 160968105
• PubChem CID: 22479942

理论计算性质

JChem

• Acid pKa: 9.748339
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.5248022
• LogD (pH = 7.4): 3.5230122
• Log P: 3.5248888
• 摩尔折射率: 117.0343 cm^3
• 极化性: 41.28277 Å^3
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.52
• LOG S: -3.59
• 溶解度: 9.41e-02 g/l

详细说明

DrugBank - DB07020

Drug information: experimental