1-tert-butyl-N-(furan-2-ylmethyl)-5-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 86881
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: n1c(cc(n1C(C)(C)C)C)C(=O)NCc1ccco1
• Canonical SMILES: O=C(c1nn(c(c1)C)C(C)(C)C)NCc1ccco1
• InChI: InChI=1S/C14H19N3O2/c1-10-8-12(16-17(10)14(2,3)4)13(18)15-9-11-6-5-7-19-11/h5-8H,9H2,1-4H3,(H,15,18)
• InChIKey: XGLKGBKVEPMFNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-(furan-2-ylmethyl)-5-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-(furan-2-ylmethyl)-5-methylpyrazole-3-carboxamide
• 别名: 1-(tert-butyl)-N-(2-furylmethyl)-5-methyl-1H-pyrazole-3-carboxamide

登记号

• MDL号: MFCD01765470
• PubChem SID: 162073997
• PubChem CID: 2800655

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 1.8995099
• LogD (pH = 7.4): 1.8995131
• Log P: 1.8995132
• 摩尔折射率: 84.5233 cm^3
• 极化性: 27.344053 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.006851
• 质子受体: 2