2-methoxy-N-(1-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 470862
• 分子式: C21H28N4O3S
• 平均质量: 416.53702
• 单一同位素质量: 416.18821178
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCSC)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C21H28N4O3S/c1-28-20(16-6-4-3-5-7-16)21(27)23-18-8-12-22-25(18)17-9-13-24(14-10-17)19(26)11-15-29-2/h3-8,12,17,20H,9-11,13-15H2,1-2H3,(H,23,27)
• InChIKey: SZZDXYRQKFYVMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8021891
• LogD (pH = 7.4): 1.802256
• Log P: 1.8022588
• 摩尔折射率: 126.6925 cm^3
• 极化性: 44.267735 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -5.08
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6