N-[1-({[(4-phenyloxan-4-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-(phenylsulfanyl)acetamide

• ChemBase编号: 324129
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCC1(CCOCC1)c1ccccc1)CSc1ccccc1
• InChI: InChI=1S/C25H28N4O3S/c30-23(26-19-25(11-13-32-14-12-25)20-7-3-1-4-8-20)17-29-16-21(15-27-29)28-24(31)18-33-22-9-5-2-6-10-22/h1-10,15-16H,11-14,17-19H2,(H,26,30)(H,28,31)
• InChIKey: MGYAZPCGTSGQKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[(4-phenyloxan-4-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-[1-({[(4-phenyloxan-4-yl)methyl]carbamoyl}methyl)pyrazol-4-yl]-2-(phenylsulfanyl)acetamide
• 别名: N-[1-(2-oxo-2-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}ethyl)-1H-pyrazol-4-yl]-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.537652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4585652
• LogD (pH = 7.4): 2.4585526
• Log P: 2.4585826
• 摩尔折射率: 142.8199 cm^3
• 极化性: 50.156044 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.68
• LOG S: -5.56
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9