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

• ChemBase编号: 843870
• 分子式: C24H26FN5O
• 平均质量: 419.4945432
• 单一同位素质量: 419.2121387
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C(C)C)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C24H26FN5O/c1-14(2)22-20(23(31)29-13-16-4-9-19(29)10-16)12-27-30(22)24-26-11-15(3)21(28-24)17-5-7-18(25)8-6-17/h5-8,11-12,14,16,19H,4,9-10,13H2,1-3H3
• InChIKey: GAQDCNYQSRLYPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: 2-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-isopropylpyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: 2-({1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-isopropyl-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): 4.6901536
• LogD (pH = 7.4): 4.690161
• Log P: 4.690161
• 摩尔折射率: 118.6211 cm^3
• 极化性: 45.19263 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -6.1
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3