N-(furan-3-ylmethyl)-N-methyl-3-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 711191
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: c1(C(=O)N(Cc2cocc2)C)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C13H17N3O2/c1-3-4-12-11(7-14-15-12)13(17)16(2)8-10-5-6-18-9-10/h5-7,9H,3-4,8H2,1-2H3,(H,14,15)
• InChIKey: RVFROSKMXCHSSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-3-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-3-propyl-1H-pyrazole-4-carboxamide
• 别名: N-(3-furylmethyl)-N-methyl-3-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.4656925
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7164657
• LogD (pH = 7.4): 1.7165766
• Log P: 1.7166156
• 摩尔折射率: 69.5626 cm^3
• 极化性: 25.581968 Å^3
• 极化表面积: 62.13 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: 1
• Log P: 1.41
• LOG S: -2.21
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5