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

• ChemBase编号: 479799
• 分子式: C21H22N4O3S
• 平均质量: 410.48938
• 单一同位素质量: 410.14126158
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)NCCc1ccc(cc1)O
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)CSc1ccccc1)NCCc1ccc(cc1)O
• InChI: InChI=1S/C21H22N4O3S/c26-18-8-6-16(7-9-18)10-11-22-20(27)14-25-13-17(12-23-25)24-21(28)15-29-19-4-2-1-3-5-19/h1-9,12-13,26H,10-11,14-15H2,(H,22,27)(H,24,28)
• InChIKey: XUECSCOOCOKDKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.500581
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2345
• LogD (pH = 7.4): 2.2311494
• Log P: 2.23456
• 摩尔折射率: 126.3818 cm^3
• 极化性: 43.435963 Å^3
• 极化表面积: 96.25 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: 3
• Log P: 2.3
• LOG S: -5.14
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 9