1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 525688
• 分子式: C25H21FN6O2S
• 平均质量: 488.5366432
• 单一同位素质量: 488.14307316
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)c1sccc1)C(=O)N(C(c1nocc1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1c1cccs1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C25H21FN6O2S/c1-15-13-27-25(29-22(15)17-6-8-18(26)9-7-17)32-23(21-5-4-12-35-21)19(14-28-32)24(33)31(3)16(2)20-10-11-34-30-20/h4-14,16H,1-3H3
• InChIKey: LBFOVFIIZZXUSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-5-(thiophen-2-yl)pyrazole-4-carboxamide
• 别名: 1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-N-[1-(3-isoxazolyl)ethyl]-N-methyl-5-(2-thienyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.885159
• LogD (pH = 7.4): 4.8851604
• Log P: 4.8851604
• 摩尔折射率: 131.8535 cm^3
• 极化性: 50.875416 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.99
• LOG S: -6.46
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6