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

• ChemBase编号: 669327
• 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(CC(C)C)C
• Canonical SMILES: COc1ccc(cc1F)c1ccnc(n1)n1ncc(c1C)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C21H24FN5O2/c1-13(2)12-26(4)20(28)16-11-24-27(14(16)3)21-23-9-8-18(25-21)15-6-7-19(29-5)17(22)10-15/h6-11,13H,12H2,1-5H3
• InChIKey: FGXWWEUBCKNPSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-N-(2-methylpropyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide
• 别名: 1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-N-isobutyl-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): 3.574294
• LogD (pH = 7.4): 3.5743032
• Log P: 3.5743032
• 摩尔折射率: 110.2395 cm^3
• 极化性: 41.892937 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.7
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4