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

• ChemBase编号: 593400
• 分子式: C24H29FN6O2
• 平均质量: 452.5244632
• 单一同位素质量: 452.23360242
• SMILES: n1(c(c(cn1)C(=O)NCCCN1CCOCC1)C(C)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1ccccc1F)NCCCN1CCOCC1
• InChI: InChI=1S/C24H29FN6O2/c1-17(2)22-19(23(32)26-9-5-11-30-12-14-33-15-13-30)16-28-31(22)24-27-10-8-21(29-24)18-6-3-4-7-20(18)25/h3-4,6-8,10,16-17H,5,9,11-15H2,1-2H3,(H,26,32)
• InChIKey: HXTKGULNXPPFOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.508998
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5689394
• LogD (pH = 7.4): 2.8847847
• Log P: 3.0115943
• 摩尔折射率: 126.09 cm^3
• 极化性: 48.23555 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.63
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7