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

• ChemBase编号: 750762
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCC1=CCCCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C17H21N3O2/c1-12-7-8-16(22-12)14-11-15(20-19-14)17(21)18-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,18,21)(H,19,20)
• InChIKey: PAVNSCRNAQFLHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.696246
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6396787
• LogD (pH = 7.4): 2.619068
• Log P: 2.6399496
• 摩尔折射率: 87.1758 cm^3
• 极化性: 33.328846 Å^3
• 极化表面积: 70.92 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.97
• 极化表面积: 70.92 Å^2