N-[3-(1H-indol-1-yl)propyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 842520
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C20H20N4O2/c1-14-7-8-19(26-14)16-13-17(23-22-16)20(25)21-10-4-11-24-12-9-15-5-2-3-6-18(15)24/h2-3,5-9,12-13H,4,10-11H2,1H3,(H,21,25)(H,22,23)
• InChIKey: KJJYCDIDGWGZHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indol-1-yl)propyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(indol-1-yl)propyl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(1H-indol-1-yl)propyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.6964855
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7484787
• LogD (pH = 7.4): 2.727879
• Log P: 2.7487497
• 摩尔折射率: 100.8404 cm^3
• 极化性: 39.90758 Å^3
• 极化表面积: 75.85 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: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.18
• 极化表面积: 75.85 Å^2
• 可自由旋转的化学键: 6