1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-3-[(methylsulfanyl)methyl]piperidine

• ChemBase编号: 514580
• 分子式: C13H18F3N3OS
• 平均质量: 321.3617296
• 单一同位素质量: 321.11226787
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C13H18F3N3OS/c1-18-10(6-11(17-18)13(14,15)16)12(20)19-5-3-4-9(7-19)8-21-2/h6,9H,3-5,7-8H2,1-2H3
• InChIKey: BUOAHDNVCFADNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-3-[(methylsulfanyl)methyl]piperidine
• IUPAC传统名: 1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-3-[(methylsulfanyl)methyl]piperidine
• 别名: 3-[(methylthio)methyl]-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3413937
• LogD (pH = 7.4): 2.341394
• Log P: 2.341394
• 摩尔折射率: 88.4355 cm^3
• 极化性: 28.185818 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: 0.99
• LOG S: -2.39
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4