1-{1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}azepane

• ChemBase编号: 640028
• 分子式: C22H24FN5O2
• 平均质量: 409.4566632
• 单一同位素质量: 409.19140325
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: COc1ccc(cc1F)c1ccnc(n1)n1ncc(c1C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H24FN5O2/c1-15-17(21(29)27-11-5-3-4-6-12-27)14-25-28(15)22-24-10-9-19(26-22)16-7-8-20(30-2)18(23)13-16/h7-10,13-14H,3-6,11-12H2,1-2H3
• InChIKey: ZCZQORULQYEXIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}azepane
• IUPAC传统名: 1-{1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}azepane
• 别名: 1-({1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6249259
• LogD (pH = 7.4): 3.6249347
• Log P: 3.624935
• 摩尔折射率: 113.2383 cm^3
• 极化性: 43.007847 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.8
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3