2-methyl-N-(1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 366860
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(n(ncc1)C1CCN(C(=O)CSC)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C19H24N4O2S/c1-14-5-3-4-6-16(14)19(25)21-17-7-10-20-23(17)15-8-11-22(12-9-15)18(24)13-26-2/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,21,25)
• InChIKey: DZXOJOCQSFGODI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 2-methyl-N-(2-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: 2-methyl-N-(1-{1-[(methylthio)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.271532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9629079
• LogD (pH = 7.4): 1.9629773
• Log P: 1.9629781
• 摩尔折射率: 116.9919 cm^3
• 极化性: 39.79331 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -4.88
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4