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

• ChemBase编号: 712556
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)c1occc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1ccco1)C)CC
• InChI: InChI=1S/C14H19N3O2/c1-4-11(5-2)17-13(9-10(3)16-17)15-14(18)12-7-6-8-19-12/h6-9,11H,4-5H2,1-3H3,(H,15,18)
• InChIKey: LAWLOGZIZFWTRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.570739
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5917878
• LogD (pH = 7.4): 2.5922916
• Log P: 2.5923262
• 摩尔折射率: 84.946 cm^3
• 极化性: 27.522423 Å^3
• 极化表面积: 60.06 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: 2.51
• LOG S: -3.25
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5