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

• ChemBase编号: 719153
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(n(ncc1)C1CCN(C(=O)CSC)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1OC
• InChI: InChI=1S/C19H24N4O3S/c1-26-16-6-4-3-5-15(16)19(25)21-17-7-10-20-23(17)14-8-11-22(12-9-14)18(24)13-27-2/h3-7,10,14H,8-9,11-13H2,1-2H3,(H,21,25)
• InChIKey: VELAWKUXBFPETQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2918156
• LogD (pH = 7.4): 1.2918841
• Log P: 1.2918855
• 摩尔折射率: 118.4139 cm^3
• 极化性: 40.564026 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -4.63
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4