1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 416453
• 分子式: C27H33FN6O2
• 平均质量: 492.5883232
• 单一同位素质量: 492.26490255
• SMILES: n1(c(c(cn1)C(=O)NCC1(N2CCOCC2)CCCC1)C(C)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: CC(c1c(cnn1c1nccc(n1)c1ccccc1F)C(=O)NCC1(CCCC1)N1CCOCC1)C
• InChI: InChI=1S/C27H33FN6O2/c1-19(2)24-21(25(35)30-18-27(10-5-6-11-27)33-13-15-36-16-14-33)17-31-34(24)26-29-12-9-23(32-26)20-7-3-4-8-22(20)28/h3-4,7-9,12,17,19H,5-6,10-11,13-16,18H2,1-2H3,(H,30,35)
• InChIKey: HEVAJPJYYLWCIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-isopropyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}pyrazole-4-carboxamide
• 别名: 1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-isopropyl-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.484147
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8087025
• LogD (pH = 7.4): 4.108822
• Log P: 4.2301054
• 摩尔折射率: 137.5274 cm^3
• 极化性: 53.02826 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.57
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6