1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-(2-methoxyethyl)-5-methyl-N-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 557904
• 分子式: C22H26FN5O3
• 平均质量: 427.4719432
• 单一同位素质量: 427.20196794
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccc(c(c1)F)OC)C(C)C
• InChI: InChI=1S/C22H26FN5O3/c1-14(2)27(10-11-30-4)21(29)17-13-25-28(15(17)3)22-24-9-8-19(26-22)16-6-7-20(31-5)18(23)12-16/h6-9,12-14H,10-11H2,1-5H3
• InChIKey: BKAXNRZXCUBXMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-(2-methoxyethyl)-5-methyl-N-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-isopropyl-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
• 别名: 1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-N-isopropyl-N-(2-methoxyethyl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0563984
• LogD (pH = 7.4): 3.0564075
• Log P: 3.0564075
• 摩尔折射率: 116.7062 cm^3
• 极化性: 44.441837 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.04
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 5