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

• ChemBase编号: 717533
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H18N4O2/c1-12-6-7-18(25-12)16-10-17(23-22-16)19(24)20-9-8-13-11-21-15-5-3-2-4-14(13)15/h2-7,10-11,21H,8-9H2,1H3,(H,20,24)(H,22,23)
• InChIKey: ACSDLUMIYPKHFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.696237
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.6762562
• LogD (pH = 7.4): 2.655645
• Log P: 2.6765273
• 摩尔折射率: 96.3569 cm^3
• 极化性: 38.061337 Å^3
• 极化表面积: 86.71 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: 3
• 质子供体: 3
• Log P: 2.05
• LOG S: -3.39
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5