N-(1-ethyl-1H-pyrazol-4-yl)-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 414058
• 分子式: C13H22N4OS
• 平均质量: 282.40498
• 单一同位素质量: 282.15143234
• SMILES: C(=O)(N1CC(CSC)CCC1)Nc1cn(nc1)CC
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1cnn(c1)CC
• InChI: InChI=1S/C13H22N4OS/c1-3-17-9-12(7-14-17)15-13(18)16-6-4-5-11(8-16)10-19-2/h7,9,11H,3-6,8,10H2,1-2H3,(H,15,18)
• InChIKey: AJHHMROSLIZIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-pyrazol-4-yl)-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(1-ethylpyrazol-4-yl)-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• 别名: N-(1-ethyl-1H-pyrazol-4-yl)-3-[(methylthio)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.312739
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5680057
• LogD (pH = 7.4): 1.5679758
• Log P: 1.5680264
• 摩尔折射率: 92.1662 cm^3
• 极化性: 30.147545 Å^3
• 极化表面积: 50.16 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: 1.18
• LOG S: -2.27
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4