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

• ChemBase编号: 822490
• 分子式: C23H26FN5O2
• 平均质量: 423.4832432
• 单一同位素质量: 423.20705332
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C(C)C)C(=O)N(C1CCOC1)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C(C)C)C(=O)N(C1COCC1)C
• InChI: InChI=1S/C23H26FN5O2/c1-14(2)21-19(22(30)28(4)18-9-10-31-13-18)12-26-29(21)23-25-11-15(3)20(27-23)16-5-7-17(24)8-6-16/h5-8,11-12,14,18H,9-10,13H2,1-4H3
• InChIKey: LWLNAFSILVFMMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-N-(oxolan-3-yl)-5-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-isopropyl-N-methyl-N-(oxolan-3-yl)pyrazole-4-carboxamide
• 别名: 1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-isopropyl-N-methyl-N-(tetrahydro-3-furanyl)-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): 3.789807
• LogD (pH = 7.4): 3.7898142
• Log P: 3.7898142
• 摩尔折射率: 117.679 cm^3
• 极化性: 44.78198 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.43
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4