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

• ChemBase编号: 415182
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C20H27N3OS/c1-14(2)17-13-18(22(4)21-17)20(24)23-11-9-16(10-12-23)25-19-8-6-5-7-15(19)3/h5-8,13-14,16H,9-12H2,1-4H3
• InChIKey: URZLHPQJRFRSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 1-[(3-isopropyl-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): 3.7378829
• LogD (pH = 7.4): 3.7379558
• Log P: 3.7379568
• 摩尔折射率: 116.9231 cm^3
• 极化性: 40.06329 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: 2.74
• LOG S: -4.15
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4