1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-[(methylsulfanyl)methyl]piperidine

• ChemBase编号: 692997
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC(CC1)CSC
• Canonical SMILES: CSCC1CCN(CC1)C(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C14H23N3OS/c1-4-12-10(2)13(16-15-12)14(18)17-7-5-11(6-8-17)9-19-3/h11H,4-9H2,1-3H3,(H,15,16)
• InChIKey: WOBXSPGZYVIRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-[(methylsulfanyl)methyl]piperidine
• IUPAC传统名: 1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-4-[(methylsulfanyl)methyl]piperidine
• 别名: 1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-4-[(methylthio)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.712084
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.257676
• LogD (pH = 7.4): 2.2577677
• Log P: 2.2577896
• 摩尔折射率: 81.9762 cm^3
• 极化性: 30.569868 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: 1.17
• LOG S: -2.25
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4