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

• ChemBase编号: 637988
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)CCC1CC1
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCC1)C)CCC1CC1
• InChI: InChI=1S/C15H23N3O/c1-11-10-14(16-15(19)9-8-12-6-7-12)18(17-11)13-4-2-3-5-13/h10,12-13H,2-9H2,1H3,(H,16,19)
• InChIKey: QCRQWCSPSLWYIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.515416
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6265407
• LogD (pH = 7.4): 2.6271377
• Log P: 2.6271458
• 摩尔折射率: 86.6577 cm^3
• 极化性: 28.815659 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.61
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5