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

• ChemBase编号: 719692
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H25N3OS/c1-13(2)16-12-17(21-20-16)19(23)22-10-8-15(9-11-22)24-18-7-5-4-6-14(18)3/h4-7,12-13,15H,8-11H2,1-3H3,(H,20,21)
• InChIKey: HIPJGSBIQMVJII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.722806
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6141543
• LogD (pH = 7.4): 3.6122696
• Log P: 3.6142807
• 摩尔折射率: 101.7071 cm^3
• 极化性: 38.302013 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.89
• LOG S: -4.17
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4