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

• ChemBase编号: 595227
• 分子式: C25H25FN6O
• 平均质量: 444.5040032
• 单一同位素质量: 444.20738767
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C(C)C)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccccc1F)Cc1ccncc1
• InChI: InChI=1S/C25H25FN6O/c1-4-31(16-18-9-12-27-13-10-18)24(33)20-15-29-32(23(20)17(2)3)25-28-14-11-22(30-25)19-7-5-6-8-21(19)26/h5-15,17H,4,16H2,1-3H3
• InChIKey: UOZACAMHNSCUDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-ethyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-isopropyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: N-ethyl-1-[4-(2-fluorophenyl)-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): 4.129167
• LogD (pH = 7.4): 4.2371554
• Log P: 4.2387753
• 摩尔折射率: 126.232 cm^3
• 极化性: 48.061546 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: 3.78
• LOG S: -5.23
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5