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

• ChemBase编号: 469967
• 分子式: C17H20ClN3OS
• 平均质量: 349.8782
• 单一同位素质量: 349.10156096
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)n(ncc1Cl)C
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)C(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C17H20ClN3OS/c1-12-5-3-4-6-15(12)23-13-7-9-21(10-8-13)17(22)16-14(18)11-19-20(16)2/h3-6,11,13H,7-10H2,1-2H3
• InChIKey: SAPKOYDQXXAKNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-(4-chloro-2-methylpyrazole-3-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 1-[(4-chloro-1-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): 2.9671073
• LogD (pH = 7.4): 2.9671092
• Log P: 2.9671092
• 摩尔折射率: 107.935 cm^3
• 极化性: 36.543934 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.19
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3