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

• ChemBase编号: 399807
• 分子式: C25H22FN5OS
• 平均质量: 459.5384832
• 单一同位素质量: 459.15290957
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)c1sccc1)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1c1cccs1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C25H22FN5OS/c1-15-12-27-25(29-22(15)17-5-7-18(26)8-6-17)31-23(21-3-2-10-33-21)20(13-28-31)24(32)30-14-16-4-9-19(30)11-16/h2-3,5-8,10,12-13,16,19H,4,9,11,14H2,1H3
• InChIKey: YGFDSFRVPCNWAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(thiophen-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-(thiophen-2-yl)pyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: 2-{[1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-(2-thienyl)-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): 4.9474773
• LogD (pH = 7.4): 4.9474792
• Log P: 4.9474792
• 摩尔折射率: 126.3794 cm^3
• 极化性: 49.3568 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: 4.46
• LOG S: -7.12
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4