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

• ChemBase编号: 668844
• 分子式: C25H31FN6O2
• 平均质量: 466.5510432
• 单一同位素质量: 466.24925248
• SMILES: n1(c(c(cn1)C(=O)NCC(N1CCOCC1)(C)C)C(C)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: CC(c1c(cnn1c1nccc(n1)c1ccccc1F)C(=O)NCC(N1CCOCC1)(C)C)C
• InChI: InChI=1S/C25H31FN6O2/c1-17(2)22-19(23(33)28-16-25(3,4)31-11-13-34-14-12-31)15-29-32(22)24-27-10-9-21(30-24)18-7-5-6-8-20(18)26/h5-10,15,17H,11-14,16H2,1-4H3,(H,28,33)
• InChIKey: YUFGEAPZIIMITE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.484438
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6545656
• LogD (pH = 7.4): 3.602702
• Log P: 3.6487863
• 摩尔折射率: 130.2816 cm^3
• 极化性: 50.074562 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: 3.48
• LOG S: -4.81
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6