1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 439523
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: n1(c(c(cn1)C(=O)NCCCN1CCOCC1)C)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C23H28N6O3/c1-17-19(22(30)24-9-5-11-28-12-14-32-15-13-28)16-26-29(17)23-25-10-8-20(27-23)18-6-3-4-7-21(18)31-2/h3-4,6-8,10,16H,5,9,11-15H2,1-2H3,(H,24,30)
• InChIKey: FPZIUXIVFRCPDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[3-(morpholin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-5-methyl-N-[3-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 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
• Acid pKa: 13.590432
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.37758687
• LogD (pH = 7.4): 1.6959909
• Log P: 1.8237259
• 摩尔折射率: 123.3412 cm^3
• 极化性: 47.410725 Å^3

Provided by Chembridge

• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 8
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.82