N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-2-cyclopropylacetamide

• ChemBase编号: 711677
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)CC1CC1
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCC1)C)CC1CC1
• InChI: InChI=1S/C14H21N3O/c1-10-8-13(15-14(18)9-11-6-7-11)17(16-10)12-4-2-3-5-12/h8,11-12H,2-7,9H2,1H3,(H,15,18)
• InChIKey: IYZZOYASEFWVIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-2-cyclopropylacetamide
• IUPAC传统名: N-(2-cyclopentyl-5-methylpyrazol-3-yl)-2-cyclopropylacetamide
• 别名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-2-cyclopropylacetamide

理论计算性质

JChem

• Acid pKa: 13.508852
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1819723
• LogD (pH = 7.4): 2.182569
• Log P: 2.182577
• 摩尔折射率: 82.0567 cm^3
• 极化性: 26.976257 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.05
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4