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

• ChemBase编号: 853795
• 分子式: C25H26N6O4
• 平均质量: 474.51174
• 单一同位素质量: 474.20155334
• SMILES: n1(c(c(cn1)C(=O)NCCN1CCOCC1)c1occc1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1c1ccco1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C25H26N6O4/c1-33-21-6-3-2-5-18(21)20-8-9-27-25(29-20)31-23(22-7-4-14-35-22)19(17-28-31)24(32)26-10-11-30-12-15-34-16-13-30/h2-9,14,17H,10-13,15-16H2,1H3,(H,26,32)
• InChIKey: DEZZHPMNZJDLQE-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-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[2-(morpholin-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-(2-furyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-N-[2-(4-morpholinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.383111
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5812235
• LogD (pH = 7.4): 2.1751509
• Log P: 2.191678
• 摩尔折射率: 130.7307 cm^3
• 极化性: 51.62858 Å^3
• 极化表面积: 107.54 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: 9
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.16
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 7