ethyl 5-[({5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazol-4-yl}formamido)methyl]furan-2-carboxylate

• ChemBase编号: 491853
• 分子式: C26H25N5O5
• 平均质量: 487.5072
• 单一同位素质量: 487.18556893
• SMILES: n1(c(c(cn1)C(=O)NCc1oc(C(=O)OCC)cc1)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC
• InChI: InChI=1S/C26H25N5O5/c1-3-35-25(33)22-11-10-17(36-22)14-28-24(32)19-15-29-31(23(19)16-8-9-16)26-27-13-12-20(30-26)18-6-4-5-7-21(18)34-2/h4-7,10-13,15-16H,3,8-9,14H2,1-2H3,(H,28,32)
• InChIKey: MDWVQGDVNLQBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[({5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazol-4-yl}formamido)methyl]furan-2-carboxylate
• IUPAC传统名: ethyl 5-[({5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl}formamido)methyl]furan-2-carboxylate
• 别名: ethyl 5-{[({5-cyclopropyl-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)amino]methyl}-2-furoate

理论计算性质

JChem

• Acid pKa: 13.204841
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4523904
• LogD (pH = 7.4): 3.4523966
• Log P: 3.452397
• 摩尔折射率: 132.2305 cm^3
• 极化性: 50.574837 Å^3
• 极化表面积: 121.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 2.86
• LOG S: -7.33
• 极化表面积: 121.37 Å^2
• 可自由旋转的化学键: 7