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

• ChemBase编号: 763367
• 分子式: C26H27FN6O
• 平均质量: 458.5305832
• 单一同位素质量: 458.22303773
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C(C)C)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C(C)C)c1ncc(c(n1)c1ccc(cc1)F)C)Cc1ccncc1
• InChI: InChI=1S/C26H27FN6O/c1-5-32(16-19-10-12-28-13-11-19)25(34)22-15-30-33(24(22)17(2)3)26-29-14-18(4)23(31-26)20-6-8-21(27)9-7-20/h6-15,17H,5,16H2,1-4H3
• InChIKey: WMBGNSLGVFYQDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-isopropyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: N-ethyl-1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-isopropyl-N-(4-pyridinylmethyl)-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): 4.6425886
• LogD (pH = 7.4): 4.750577
• Log P: 4.752197
• 摩尔折射率: 131.2732 cm^3
• 极化性: 49.81527 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 3.98
• LOG S: -5.59
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5