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

• ChemBase编号: 694020
• 分子式: C26H30N6O4
• 平均质量: 490.5542
• 单一同位素质量: 490.23285347
• SMILES: n1(c(c(cn1)C(=O)NCCCN1C(=O)CCC1)C1CC1)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCCCN1CCCC1=O)OC
• InChI: InChI=1S/C26H30N6O4/c1-35-18-8-9-22(36-2)19(15-18)21-10-12-28-26(30-21)32-24(17-6-7-17)20(16-29-32)25(34)27-11-4-14-31-13-3-5-23(31)33/h8-10,12,15-17H,3-7,11,13-14H2,1-2H3,(H,27,34)
• InChIKey: XMLZOMOJDYPXRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7622148
• LogD (pH = 7.4): 1.7622213
• Log P: 1.7622217
• 摩尔折射率: 135.0898 cm^3
• 极化性: 51.886726 Å^3
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.41
• LOG S: -5.02
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 8