N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]furan-2-carboxamide

• ChemBase编号: 773142
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1occc1
• Canonical SMILES: Cc1cnn(c1NC(=O)c1ccco1)C(C1CC1)C
• InChI: InChI=1S/C14H17N3O2/c1-9-8-15-17(10(2)11-5-6-11)13(9)16-14(18)12-4-3-7-19-12/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,16,18)
• InChIKey: UPCQLMAWKOBUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]furan-2-carboxamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]furan-2-carboxamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.843349
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3530462
• LogD (pH = 7.4): 2.3530865
• Log P: 2.353102
• 摩尔折射率: 83.5411 cm^3
• 极化性: 26.805702 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.16
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4