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

• ChemBase编号: 522109
• 分子式: C25H28N6O3
• 平均质量: 460.52822
• 单一同位素质量: 460.22228879
• SMILES: n1(c(c(cn1)C(=O)NCCCN1C(=O)CCC1)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C25H28N6O3/c1-34-21-7-3-2-6-18(21)20-11-13-27-25(29-20)31-23(17-9-10-17)19(16-28-31)24(33)26-12-5-15-30-14-4-8-22(30)32/h2-3,6-7,11,13,16-17H,4-5,8-10,12,14-15H2,1H3,(H,26,33)
• InChIKey: YQSBCXMOLIXGFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2-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): 1.919886
• LogD (pH = 7.4): 1.9198925
• Log P: 1.919893
• 摩尔折射率: 128.6266 cm^3
• 极化性: 49.357998 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: 1.36
• LOG S: -5.17
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8