N-{1-[({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-2-(phenylsulfanyl)acetamide

• ChemBase编号: 513467
• 分子式: C21H21F3N6O2S
• 平均质量: 478.4906496
• 单一同位素质量: 478.1398796
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCCc1nc(C)cc(n1)C(F)(F)F)CSc1ccccc1
• InChI: InChI=1S/C21H21F3N6O2S/c1-14-9-17(21(22,23)24)29-18(27-14)7-8-25-19(31)12-30-11-15(10-26-30)28-20(32)13-33-16-5-3-2-4-6-16/h2-6,9-11H,7-8,12-13H2,1H3,(H,25,31)(H,28,32)
• InChIKey: XWGNPMMXPCZASX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-{1-[({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}carbamoyl)methyl]pyrazol-4-yl}-2-(phenylsulfanyl)acetamide
• 别名: N-{1-[2-({2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}amino)-2-oxoethyl]-1H-pyrazol-4-yl}-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.527656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5341702
• LogD (pH = 7.4): 2.534174
• Log P: 2.5342057
• 摩尔折射率: 130.7135 cm^3
• 极化性: 43.964878 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.96
• LOG S: -6.75
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 9