1-ethyl-N-[4-(furan-2-yl)butan-2-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 466584
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC(CCc1occc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)NC(CCc1ccco1)C)C(C)C
• InChI: InChI=1S/C17H25N3O2/c1-5-20-16(11-15(19-20)12(2)3)17(21)18-13(4)8-9-14-7-6-10-22-14/h6-7,10-13H,5,8-9H2,1-4H3,(H,18,21)
• InChIKey: VGIJUACORNTGCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[4-(furan-2-yl)butan-2-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[4-(furan-2-yl)butan-2-yl]-5-isopropylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-[3-(2-furyl)-1-methylpropyl]-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.524208
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9056692
• LogD (pH = 7.4): 2.9057398
• Log P: 2.9057407
• 摩尔折射率: 98.2878 cm^3
• 极化性: 32.852238 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.64
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 7