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

• ChemBase编号: 831332
• 分子式: C22H28N6O3
• 平均质量: 424.49612
• 单一同位素质量: 424.22228879
• SMILES: n1(c(c(cn1)C(=O)NCCCN1CCOCC1)C(C)C)c1nc(c2occc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1ccco1)NCCCN1CCOCC1
• InChI: InChI=1S/C22H28N6O3/c1-16(2)20-17(21(29)23-7-4-9-27-10-13-30-14-11-27)15-25-28(20)22-24-8-6-18(26-22)19-5-3-12-31-19/h3,5-6,8,12,15-16H,4,7,9-11,13-14H2,1-2H3,(H,23,29)
• InChIKey: BJTYUHQXJYSHDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.508996
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4864842
• LogD (pH = 7.4): 1.8023293
• Log P: 1.929139
• 摩尔折射率: 118.2645 cm^3
• 极化性: 45.45705 Å^3
• 极化表面积: 98.31 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: 2.23
• LOG S: -4.07
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7