N-[2-(1H-imidazol-4-yl)ethyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 522840
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H15N5O2/c1-9-2-3-13(21-9)11-6-12(19-18-11)14(20)16-5-4-10-7-15-8-17-10/h2-3,6-8H,4-5H2,1H3,(H,15,17)(H,16,20)(H,18,19)
• InChIKey: OIGHKWWIHNYQNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.699265
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.30025077
• LogD (pH = 7.4): 0.41620776
• Log P: 0.48911867
• 摩尔折射率: 77.6474 cm^3
• 极化性: 29.671307 Å^3
• 极化表面积: 99.6 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: 4
• 质子供体: 3
• Log P: -0.26
• LOG S: -2.37
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5