5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 792347
• 分子式: C23H19FN6O
• 平均质量: 414.4349632
• 单一同位素质量: 414.16043748
• SMILES: n1(c(c(cn1)C(=O)NCc1ncccc1)C1CC1)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: Fc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H19FN6O/c24-19-7-2-1-6-17(19)20-10-12-26-23(29-20)30-21(15-8-9-15)18(14-28-30)22(31)27-13-16-5-3-4-11-25-16/h1-7,10-12,14-15H,8-9,13H2,(H,27,31)
• InChIKey: SLWLTNLUAFCFLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-N-(2-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.332256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2580607
• LogD (pH = 7.4): 3.2758055
• Log P: 3.2760372
• 摩尔折射率: 114.2623 cm^3
• 极化性: 43.655647 Å^3
• 极化表面积: 85.59 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: 2.36
• LOG S: -6.5
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6