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

• ChemBase编号: 318466
• 分子式: C25H31FN6O2
• 平均质量: 466.5510432
• 单一同位素质量: 466.24925248
• SMILES: n1(c2nc(c(cn2)C)c2ccc(cc2)F)c(c(cn1)C(=O)NCCCN1CCOCC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C(C)C)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C25H31FN6O2/c1-17(2)23-21(24(33)27-9-4-10-31-11-13-34-14-12-31)16-29-32(23)25-28-15-18(3)22(30-25)19-5-7-20(26)8-6-19/h5-8,15-17H,4,9-14H2,1-3H3,(H,27,33)
• InChIKey: UIAVUVFAOJNAMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.508997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0823607
• LogD (pH = 7.4): 3.398206
• Log P: 3.5250156
• 摩尔折射率: 131.1312 cm^3
• 极化性: 49.98793 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.18
• LOG S: -5.23
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7