1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 416160
• 分子式: C22H23FN6O2
• 平均质量: 422.4554232
• 单一同位素质量: 422.18665223
• SMILES: n1(c(c(cn1)C(=O)NCCCN1C(=O)CCC1)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C22H23FN6O2/c1-15-17(21(31)24-10-5-13-28-12-4-8-20(28)30)14-26-29(15)22-25-11-9-19(27-22)16-6-2-3-7-18(16)23/h2-3,6-7,9,11,14H,4-5,8,10,12-13H2,1H3,(H,24,31)
• InChIKey: UOLWRKLOEDOXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.590429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7964876
• LogD (pH = 7.4): 1.7964965
• Log P: 1.7964969
• 摩尔折射率: 115.1864 cm^3
• 极化性: 43.563175 Å^3
• 极化表面积: 93.01 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: 1
• Log P: 1.88
• LOG S: -4.77
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7