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

• ChemBase编号: 761779
• 分子式: C24H29FN6O3
• 平均质量: 468.5238632
• 单一同位素质量: 468.22851704
• SMILES: n1(c(c(cn1)C(=O)NCC(N1CCOCC1)(C)C)COC)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1F)C(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C24H29FN6O3/c1-24(2,30-10-12-34-13-11-30)16-27-22(32)18-14-28-31(21(18)15-33-3)23-26-9-8-20(29-23)17-6-4-5-7-19(17)25/h4-9,14H,10-13,15-16H2,1-3H3,(H,27,32)
• InChIKey: PAJAGWYMCXQRSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.017089
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4076433
• LogD (pH = 7.4): 2.3161838
• Log P: 2.3575077
• 摩尔折射率: 127.5809 cm^3
• 极化性: 49.01801 Å^3
• 极化表面积: 94.4 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: 8
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.79
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7