N-butyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 625583
• 分子式: C21H24FN5O2
• 平均质量: 397.4459632
• 单一同位素质量: 397.19140325
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccc(c(c1)F)OC)C
• InChI: InChI=1S/C21H24FN5O2/c1-5-6-11-26(3)20(28)16-13-24-27(14(16)2)21-23-10-9-18(25-21)15-7-8-19(29-4)17(22)12-15/h7-10,12-13H,5-6,11H2,1-4H3
• InChIKey: GQWRUNAGGXFDPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-butyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N,5-dimethylpyrazole-4-carboxamide
• 别名: N-butyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-N,5-dimethyl-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): 3.65389
• LogD (pH = 7.4): 3.653899
• Log P: 3.6538992
• 摩尔折射率: 110.3689 cm^3
• 极化性: 41.89294 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -5.04
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4