1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-[3-(pyridin-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 642590
• 分子式: C24H23FN6O
• 平均质量: 430.4774232
• 单一同位素质量: 430.19173761
• SMILES: n1(c2nc(c(cn2)C)c2ccc(cc2)F)c(c(cn1)C(=O)NCCCc1ccncc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C24H23FN6O/c1-16-14-28-24(30-22(16)19-5-7-20(25)8-6-19)31-17(2)21(15-29-31)23(32)27-11-3-4-18-9-12-26-13-10-18/h5-10,12-15H,3-4,11H2,1-2H3,(H,27,32)
• InChIKey: VMYCTTGPSMURME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-[3-(pyridin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-[3-(pyridin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-methyl-N-[3-(4-pyridinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.590932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9007378
• LogD (pH = 7.4): 4.0157037
• Log P: 4.0174475
• 摩尔折射率: 121.9883 cm^3
• 极化性: 46.1368 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 2.92
• LOG S: -7.06
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7