N,3-dimethyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 624313
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: C(=O)(c1c(cco1)C)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1occc1C)C
• InChI: InChI=1S/C14H19N3O2/c1-4-5-11-8-12(16-15-11)9-17(3)14(18)13-10(2)6-7-19-13/h6-8H,4-5,9H2,1-3H3,(H,15,16)
• InChIKey: ZOSMWCPSVDLROK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N,3-dimethyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]furan-2-carboxamide
• 别名: N,3-dimethyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.399914
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1215465
• LogD (pH = 7.4): 2.1216857
• Log P: 2.1216877
• 摩尔折射率: 74.4144 cm^3
• 极化性: 27.343678 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: 1.9
• LOG S: -3.63
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3