1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-[(methylsulfanyl)methyl]piperidine

• ChemBase编号: 706834
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C16H27N3OS/c1-5-19-15(9-14(17-19)12(2)3)16(20)18-8-6-7-13(10-18)11-21-4/h9,12-13H,5-8,10-11H2,1-4H3
• InChIKey: WBAWIBSTDIOOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-[(methylsulfanyl)methyl]piperidine
• IUPAC传统名: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-3-[(methylsulfanyl)methyl]piperidine
• 别名: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-[(methylthio)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8093262
• LogD (pH = 7.4): 2.8093944
• Log P: 2.8093953
• 摩尔折射率: 101.3753 cm^3
• 极化性: 34.244835 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.66
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5