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

• ChemBase编号: 371060
• 分子式: C25H23FN6O
• 平均质量: 442.4881232
• 单一同位素质量: 442.19173761
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C1CC1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F)Cc1ccncc1
• InChI: InChI=1S/C25H23FN6O/c1-2-31(16-17-9-12-27-13-10-17)24(33)20-15-29-32(23(20)18-7-8-18)25-28-14-11-22(30-25)19-5-3-4-6-21(19)26/h3-6,9-15,18H,2,7-8,16H2,1H3
• InChIKey: QCXGTLXTADIMAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-ethyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-ethyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-ethyl-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-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): 3.6654418
• LogD (pH = 7.4): 3.7734296
• Log P: 3.7750492
• 摩尔折射率: 124.4298 cm^3
• 极化性: 47.33423 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: 3.3
• LOG S: -5.51
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6