5-acetyl-N-[1-({[(4-phenyloxan-4-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]thiophene-2-carboxamide

• ChemBase编号: 431120
• 分子式: C24H26N4O4S
• 平均质量: 466.55264
• 单一同位素质量: 466.16747633
• SMILES: s1c(C(=O)Nc2cn(nc2)CC(=O)NCC2(c3ccccc3)CCOCC2)ccc1C(=O)C
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccc(s1)C(=O)C)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C24H26N4O4S/c1-17(29)20-7-8-21(33-20)23(31)27-19-13-26-28(14-19)15-22(30)25-16-24(9-11-32-12-10-24)18-5-3-2-4-6-18/h2-8,13-14H,9-12,15-16H2,1H3,(H,25,30)(H,27,31)
• InChIKey: ZUZWAFIEIBBFTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[1-({[(4-phenyloxan-4-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[1-({[(4-phenyloxan-4-yl)methyl]carbamoyl}methyl)pyrazol-4-yl]thiophene-2-carboxamide
• 别名: 5-acetyl-N-[1-(2-oxo-2-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}ethyl)-1H-pyrazol-4-yl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.919811
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9242504
• LogD (pH = 7.4): 1.9242548
• Log P: 1.9242674
• 摩尔折射率: 138.1618 cm^3
• 极化性: 47.714058 Å^3
• 极化表面积: 102.32 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: 6
• 质子供体: 2
• Log P: 1.36
• LOG S: -5.15
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8