1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-[(methylsulfanyl)methyl]piperidine

• ChemBase编号: 621913
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: c1(C(=O)N2CCC(CC2)CSC)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC(CC1)CSC)C
• InChI: InChI=1S/C15H25N3OS/c1-4-7-18-10-14(12(2)16-18)15(19)17-8-5-13(6-9-17)11-20-3/h10,13H,4-9,11H2,1-3H3
• InChIKey: JSUPAKQLDRJJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-[(methylsulfanyl)methyl]piperidine
• IUPAC传统名: 1-(3-methyl-1-propylpyrazole-4-carbonyl)-4-[(methylsulfanyl)methyl]piperidine
• 别名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-[(methylthio)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1267037
• LogD (pH = 7.4): 2.126836
• Log P: 2.1268377
• 摩尔折射率: 96.9192 cm^3
• 极化性: 32.40407 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: 1.72
• LOG S: -2.82
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5