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

• ChemBase编号: 702599
• 分子式: C24H19FN6O2S
• 平均质量: 474.5100632
• 单一同位素质量: 474.1274231
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)c1sccc1)C(=O)N(Cc1nocc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1c1cccs1)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C24H19FN6O2S/c1-15-12-26-24(28-21(15)16-5-7-17(25)8-6-16)31-22(20-4-3-11-34-20)19(13-27-31)23(32)30(2)14-18-9-10-33-29-18/h3-13H,14H2,1-2H3
• InChIKey: OHJIVGLHMSLBOF-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-(1,2-oxazol-3-ylmethyl)-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(thiophen-2-yl)pyrazole-4-carboxamide
• 别名: 1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-N-(3-isoxazolylmethyl)-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): 4.316395
• LogD (pH = 7.4): 4.316396
• Log P: 4.316396
• 摩尔折射率: 127.3596 cm^3
• 极化性: 49.03764 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: 3.68
• LOG S: -6.14
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6