1-ethyl-N-(furan-3-ylmethyl)-N-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 402195
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1cocc1)C)C(C)C
• InChI: InChI=1S/C15H21N3O2/c1-5-18-14(8-13(16-18)11(2)3)15(19)17(4)9-12-6-7-20-10-12/h6-8,10-11H,5,9H2,1-4H3
• InChIKey: PSICPTHFSOILIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2154493
• LogD (pH = 7.4): 2.2155175
• Log P: 2.2155182
• 摩尔折射率: 89.3782 cm^3
• 极化性: 29.174858 Å^3
• 极化表面积: 51.27 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: 0
• Log P: 2.33
• LOG S: -3.19
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5