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

• ChemBase编号: 514867
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCCc1oc(cc1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCCc1ccc(o1)C
• InChI: InChI=1S/C14H17N3O2/c1-9-2-5-11(19-9)6-7-15-14(18)13-8-12(16-17-13)10-3-4-10/h2,5,8,10H,3-4,6-7H2,1H3,(H,15,18)(H,16,17)
• InChIKey: YOXWPOWQTWJOJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.716637
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2270356
• LogD (pH = 7.4): 1.2251147
• Log P: 1.2271545
• 摩尔折射率: 72.6073 cm^3
• 极化性: 26.62755 Å^3
• 极化表面积: 70.92 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: 2
• Log P: 2.65
• LOG S: -4.61
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5