3-(4-ethyl-1H-pyrazol-5-yl)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidine

• ChemBase编号: 744444
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C1(C(=O)N2CC(c3c(cn[nH]3)CC)CCC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)C1(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H27N3O/c1-3-16-13-22-23-19(16)17-5-4-12-24(14-17)20(25)21(10-11-21)18-8-6-15(2)7-9-18/h6-9,13,17H,3-5,10-12,14H2,1-2H3,(H,22,23)
• InChIKey: UBGCPPIDDUMPFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidine
• IUPAC传统名: 3-(4-ethyl-2H-pyrazol-3-yl)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidine
• 别名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 15.256261
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8169305
• LogD (pH = 7.4): 3.8170652
• Log P: 3.8170671
• 摩尔折射率: 101.2666 cm^3
• 极化性: 38.423683 Å^3
• 极化表面积: 48.99 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: 3.82
• LOG S: -4.92
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4