5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 572445
• 分子式: C25H27FN6O3
• 平均质量: 478.5186832
• 单一同位素质量: 478.21286697
• SMILES: n1(c(c(cn1)C(=O)NCCCN1C(=O)CCC1)C1CC1)c1nc(c2cc(c(cc2)OC)F)ccn1
• Canonical SMILES: COc1ccc(cc1F)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C25H27FN6O3/c1-35-21-8-7-17(14-19(21)26)20-9-11-28-25(30-20)32-23(16-5-6-16)18(15-29-32)24(34)27-10-3-13-31-12-2-4-22(31)33/h7-9,11,14-16H,2-6,10,12-13H2,1H3,(H,27,34)
• InChIKey: GMKLULOGNCTLEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.491226
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0625877
• LogD (pH = 7.4): 2.0625944
• Log P: 2.062595
• 摩尔折射率: 128.843 cm^3
• 极化性: 49.042656 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.92
• LOG S: -5.55
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8