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

• ChemBase编号: 455121
• 分子式: C26H28N6O4
• 平均质量: 488.53832
• 单一同位素质量: 488.21720341
• SMILES: n1(c(c(cn1)C(=O)NCCCN1CCOCC1)c1occc1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1c1ccco1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C26H28N6O4/c1-34-22-7-3-2-6-19(22)21-9-11-28-26(30-21)32-24(23-8-4-15-36-23)20(18-29-32)25(33)27-10-5-12-31-13-16-35-17-14-31/h2-4,6-9,11,15,18H,5,10,12-14,16-17H2,1H3,(H,27,33)
• InChIKey: JNDGTPKGDLEBKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.399983
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8410755
• LogD (pH = 7.4): 2.1330948
• Log P: 2.2516377
• 摩尔折射率: 135.5961 cm^3
• 极化性: 53.470356 Å^3
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.56
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 8