3-(furan-2-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 227709
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(cc(n[nH]1)c1occc1)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1[nH]nc(c1)c1ccco1)c[nH]2
• InChI: InChI=1S/C19H18N4O3/c1-25-13-4-5-15-14(9-13)12(11-21-15)6-7-20-19(24)17-10-16(22-23-17)18-3-2-8-26-18/h2-5,8-11,21H,6-7H2,1H3,(H,20,24)(H,22,23)
• InChIKey: HAKLHHOBRHFKAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(furan-2-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2H-pyrazole-3-carboxamide

登记号

• PubChem SID: 164283619
• PubChem CID: 71754832

理论计算性质

• Acid pKa: 8.636452
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.318984
• LogD (pH = 7.4): 2.295418
• Log P: 2.3192947
• 摩尔折射率: 97.6704 cm^3
• 极化性: 38.79993 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds