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

• ChemBase编号: 371331
• 分子式: C25H25FN6O
• 平均质量: 444.5040032
• 单一同位素质量: 444.20738767
• SMILES: n1(c2nc(c(cn2)C)c2ccc(cc2)F)c(c(cn1)C(=O)NCCc1ccncc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C(C)C)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C25H25FN6O/c1-16(2)23-21(24(33)28-13-10-18-8-11-27-12-9-18)15-30-32(23)25-29-14-17(3)22(31-25)19-4-6-20(26)7-5-19/h4-9,11-12,14-16H,10,13H2,1-3H3,(H,28,33)
• InChIKey: MPRYVXPVEHAIKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.505098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3440714
• LogD (pH = 7.4): 4.458637
• Log P: 4.460374
• 摩尔折射率: 126.3829 cm^3
• 极化性: 47.976337 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: 3.17
• LOG S: -7.13
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6