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

• ChemBase编号: 430558
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)Sc1ccccc1C)C
• InChI: InChI=1S/C20H27N3OS/c1-4-7-16-14-18(22(3)21-16)20(24)23-12-10-17(11-13-23)25-19-9-6-5-8-15(19)2/h5-6,8-9,14,17H,4,7,10-13H2,1-3H3
• InChIKey: SMSAFLZYFCNMLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-(2-methyl-5-propylpyrazole-3-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 4-[(2-methylphenyl)thio]-1-[(1-methyl-3-propyl-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): 3.6394498
• LogD (pH = 7.4): 3.639538
• Log P: 3.6395392
• 摩尔折射率: 116.9496 cm^3
• 极化性: 40.0636 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: 2.93
• LOG S: -4.31
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5