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

• ChemBase编号: 560411
• 分子式: C23H26N6O2S
• 平均质量: 450.55654
• 单一同位素质量: 450.1837951
• SMILES: n1(c(c(cn1)C(=O)NCCCN1C(=O)CCC1)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C23H26N6O2S/c1-15-13-25-23(27-20(15)18-5-3-12-32-18)29-21(16-7-8-16)17(14-26-29)22(31)24-9-4-11-28-10-2-6-19(28)30/h3,5,12-14,16H,2,4,6-11H2,1H3,(H,24,31)
• InChIKey: SWKYEMXKYFFJLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.491225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3681266
• LogD (pH = 7.4): 2.3681333
• Log P: 2.3681338
• 摩尔折射率: 124.0945 cm^3
• 极化性: 47.27855 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.82
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 8