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

• ChemBase编号: 666120
• 分子式: C23H21FN6O
• 平均质量: 416.4508432
• 单一同位素质量: 416.17608754
• SMILES: n1(c(c(cn1)C(=O)NCc1ccncc1)C(C)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1ccccc1F)NCc1ccncc1
• InChI: InChI=1S/C23H21FN6O/c1-15(2)21-18(22(31)27-13-16-7-10-25-11-8-16)14-28-30(21)23-26-12-9-20(29-23)17-5-3-4-6-19(17)24/h3-12,14-15H,13H2,1-2H3,(H,27,31)
• InChIKey: XLUMJQAQKZYMAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5485997
• LogD (pH = 7.4): 3.6566699
• Log P: 3.658291
• 摩尔折射率: 116.5867 cm^3
• 极化性: 44.380424 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: 2.84
• LOG S: -6.04
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5