2-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 390219
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C22H22FN5O/c1-13-10-24-22(26-20(13)16-4-6-17(23)7-5-16)28-14(2)19(11-25-28)21(29)27-12-15-3-8-18(27)9-15/h4-7,10-11,15,18H,3,8-9,12H2,1-2H3
• InChIKey: YVCSBTVVMGEOIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: 2-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: 2-({1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.802657
• LogD (pH = 7.4): 3.8026657
• Log P: 3.802666
• 摩尔折射率: 109.6255 cm^3
• 极化性: 41.51433 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -5.57
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3