N-[2-(1H-imidazol-4-yl)ethyl]-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 507942
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c1(oc(cc1)Cn1nccc1)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H15N5O2/c20-14(16-6-4-11-8-15-10-17-11)13-3-2-12(21-13)9-19-7-1-5-18-19/h1-3,5,7-8,10H,4,6,9H2,(H,15,17)(H,16,20)
• InChIKey: ONIYCCAVWKKFDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-5-(1H-pyrazol-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.067731
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.68458563
• LogD (pH = 7.4): 0.05260285
• Log P: 0.10463084
• 摩尔折射率: 87.5621 cm^3
• 极化性: 28.343552 Å^3
• 极化表面积: 88.74 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: 4
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.01
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 6