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

• ChemBase编号: 717682
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1oc(cc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1ccc(o1)C)CC(C)C
• InChI: InChI=1S/C16H23N3O2/c1-5-19-15(9-13(18-19)8-11(2)3)16(20)17-10-14-7-6-12(4)21-14/h6-7,9,11H,5,8,10H2,1-4H3,(H,17,20)
• InChIKey: RRVAEIFQTCZHFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.63
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.2999249
• LogD (pH = 7.4): 2.3000052
• Log P: 2.3000062
• 摩尔折射率: 94.0838 cm^3
• 极化性: 30.938288 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.216192
• 质子受体: 2