N-[1-({[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-(phenylsulfanyl)acetamide

• ChemBase编号: 373541
• 分子式: C21H26N6O2S
• 平均质量: 426.53514
• 单一同位素质量: 426.1837951
• SMILES: n1(nc(cc1C)C)CC(NC(=O)Cn1ncc(c1)NC(=O)CSc1ccccc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)Cn1ncc(c1)NC(=O)CSc1ccccc1
• InChI: InChI=1S/C21H26N6O2S/c1-15-9-17(3)27(25-15)11-16(2)23-20(28)13-26-12-18(10-22-26)24-21(29)14-30-19-7-5-4-6-8-19/h4-10,12,16H,11,13-14H2,1-3H3,(H,23,28)(H,24,29)
• InChIKey: BBRBJPCHTSUQTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-[1-({[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl}methyl)pyrazol-4-yl]-2-(phenylsulfanyl)acetamide
• 别名: N-[1-(2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.537488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4990993
• LogD (pH = 7.4): 1.5020108
• Log P: 1.5020785
• 摩尔折射率: 142.1857 cm^3
• 极化性: 45.014057 Å^3
• 极化表面积: 93.84 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: 6
• 质子供体: 2
• Log P: 2.29
• LOG S: -5.64
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 9