1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 542920
• 分子式: C17H19F2N3OS
• 平均质量: 351.4140664
• 单一同位素质量: 351.12168968
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C17H19F2N3OS/c1-12-4-2-3-5-15(12)24-13-6-9-21(10-7-13)16(23)14-8-11-22(20-14)17(18)19/h2-5,8,11,13,17H,6-7,9-10H2,1H3
• InChIKey: GHTHRSLTIUGSPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-[1-(difluoromethyl)pyrazole-3-carbonyl]-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 1-{[1-(difluoromethyl)-1H-pyrazol-3-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): 3.7556717
• LogD (pH = 7.4): 3.755672
• Log P: 3.755672
• 摩尔折射率: 102.8896 cm^3
• 极化性: 34.16895 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: 1.91
• LOG S: -3.39
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4