3-ethyl-4-methyl-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 713975
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: c1([nH]nc(c1C)CC)C(=O)NC1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C15H26N4OS/c1-4-13-11(2)14(18-17-13)15(20)16-12-5-7-19(8-6-12)9-10-21-3/h12H,4-10H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: JVLJAJUDAJUFKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-methyl-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-4-methyl-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-4-methyl-N-{1-[2-(methylthio)ethyl]piperidin-4-yl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.805464
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6146622
• LogD (pH = 7.4): 0.07941561
• Log P: 1.43625
• 摩尔折射率: 90.4346 cm^3
• 极化性: 33.937767 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.2
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6