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

• ChemBase编号: 318191
• 分子式: C24H28N6O4
• 平均质量: 464.51692
• 单一同位素质量: 464.21720341
• SMILES: n1(c(c(cn1)C(=O)NCCCN1C(=O)CCC1)C)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C)C(=O)NCCCN1CCCC1=O)OC
• InChI: InChI=1S/C24H28N6O4/c1-16-19(23(32)25-10-5-13-29-12-4-6-22(29)31)15-27-30(16)24-26-11-9-20(28-24)18-14-17(33-2)7-8-21(18)34-3/h7-9,11,14-15H,4-6,10,12-13H2,1-3H3,(H,25,32)
• InChIKey: QJJJAFUGPJZBAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethoxyphenyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3384432
• LogD (pH = 7.4): 1.338452
• Log P: 1.3384523
• 摩尔折射率: 127.8964 cm^3
• 极化性: 48.93522 Å^3
• 极化表面积: 111.47 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: 8
• 质子供体: 1
• Log P: 1.27
• LOG S: -4.31
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 7