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

• ChemBase编号: 613338
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H25N3OS/c1-4-22-15(3)17(13-20-22)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: ZVXZZSWCHUTPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-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): 2.9993885
• LogD (pH = 7.4): 2.999432
• Log P: 2.9994326
• 摩尔折射率: 113.151 cm^3
• 极化性: 38.221645 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: 3.02
• LOG S: -4.28
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4