1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 484918
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)Sc1ccccc1C)C
• InChI: InChI=1S/C19H25N3OS/c1-4-22-17(13-15(3)20-22)19(23)21-11-9-16(10-12-21)24-18-8-6-5-7-14(18)2/h5-8,13,16H,4,9-12H2,1-3H3
• InChIKey: KFQFNEIUHCMTPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.85113
• LogD (pH = 7.4): 2.851241
• Log P: 2.8512425
• 摩尔折射率: 112.4703 cm^3
• 极化性: 38.221485 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.4
• LOG S: -3.75
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4