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

• ChemBase编号: 542744
• 分子式: C25H25FN6O2S
• 平均质量: 492.5684032
• 单一同位素质量: 492.17437329
• SMILES: n1(nc(c(c1C)CNC(=O)Cn1ncc(c1)NC(=O)CSc1ccccc1)C)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCc1c(C)nn(c1C)c1ccc(cc1)F)CSc1ccccc1
• InChI: InChI=1S/C25H25FN6O2S/c1-17-23(18(2)32(30-17)21-10-8-19(26)9-11-21)13-27-24(33)15-31-14-20(12-28-31)29-25(34)16-35-22-6-4-3-5-7-22/h3-12,14H,13,15-16H2,1-2H3,(H,27,33)(H,29,34)
• InChIKey: RGLCNPVRXRVNFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.536691
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8080711
• LogD (pH = 7.4): 2.8088753
• Log P: 2.808916
• 摩尔折射率: 147.9652 cm^3
• 极化性: 51.25088 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: 3.58
• LOG S: -7.25
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 9