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

• ChemBase编号: 544277
• 分子式: C22H21FN6O2
• 平均质量: 420.4395432
• 单一同位素质量: 420.17100216
• SMILES: n1(c2nc(c(cn2)C)c2ccc(cc2)F)c(c(cn1)C(=O)NCc1nocc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C(C)C)C(=O)NCc1nocc1
• InChI: InChI=1S/C22H21FN6O2/c1-13(2)20-18(21(30)24-11-17-8-9-31-28-17)12-26-29(20)22-25-10-14(3)19(27-22)15-4-6-16(23)7-5-15/h4-10,12-13H,11H2,1-3H3,(H,24,30)
• InChIKey: HFBJBCMDSOZDDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(1,2-oxazol-3-ylmethyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-isopropyl-N-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-isopropyl-N-(3-isoxazolylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.226807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8353949
• LogD (pH = 7.4): 3.8354015
• Log P: 3.8354023
• 摩尔折射率: 114.7046 cm^3
• 极化性: 43.046467 Å^3
• 极化表面积: 98.73 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: 1
• Log P: 2.52
• LOG S: -6.14
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5