1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-methyl-5-(propan-2-yl)-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 500143
• 分子式: C25H25FN6O
• 平均质量: 444.5040032
• 单一同位素质量: 444.20738767
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C(C)C)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccccc1F)CCc1ccccn1
• InChI: InChI=1S/C25H25FN6O/c1-17(2)23-20(24(33)31(3)15-12-18-8-6-7-13-27-18)16-29-32(23)25-28-14-11-22(30-25)19-9-4-5-10-21(19)26/h4-11,13-14,16-17H,12,15H2,1-3H3
• InChIKey: MJUHITGSQVFOBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-methyl-5-(propan-2-yl)-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-isopropyl-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-isopropyl-N-methyl-N-[2-(2-pyridinyl)ethyl]-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): 4.1564717
• LogD (pH = 7.4): 4.1998672
• Log P: 4.200452
• 摩尔折射率: 125.6606 cm^3
• 极化性: 48.064266 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.16
• LOG S: -5.98
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6