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

• ChemBase编号: 833176
• 分子式: C23H26FN5O2
• 平均质量: 423.4832432
• 单一同位素质量: 423.20705332
• SMILES: n1(c2nc(c(cn2)C)c2ccc(cc2)F)c(c(cn1)C(=O)NCC1(COC1)C)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C(C)C)C(=O)NCC1(C)COC1
• InChI: InChI=1S/C23H26FN5O2/c1-14(2)20-18(21(30)26-11-23(4)12-31-13-23)10-27-29(20)22-25-9-15(3)19(28-22)16-5-7-17(24)8-6-16/h5-10,14H,11-13H2,1-4H3,(H,26,30)
• InChIKey: XAVKQCQULQFELV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.499771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8873696
• LogD (pH = 7.4): 3.8873768
• Log P: 3.8873773
• 摩尔折射率: 117.3538 cm^3
• 极化性: 44.782112 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -6.48
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5