ethyl 5-[({4-[4-(2,4-dimethylbenzamido)-1H-pyrazol-1-yl]phenyl}formamido)methyl]furan-2-carboxylate

• ChemBase编号: 442770
• 分子式: C27H26N4O5
• 平均质量: 486.51914
• 单一同位素质量: 486.19031995
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)NCc2oc(C(=O)OCC)cc2)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C27H26N4O5/c1-4-35-27(34)24-12-10-22(36-24)15-28-25(32)19-6-8-21(9-7-19)31-16-20(14-29-31)30-26(33)23-11-5-17(2)13-18(23)3/h5-14,16H,4,15H2,1-3H3,(H,28,32)(H,30,33)
• InChIKey: QLVVJFLUDRYLEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[({4-[4-(2,4-dimethylbenzamido)-1H-pyrazol-1-yl]phenyl}formamido)methyl]furan-2-carboxylate
• IUPAC传统名: ethyl 5-[({4-[4-(2,4-dimethylbenzamido)pyrazol-1-yl]phenyl}formamido)methyl]furan-2-carboxylate
• 别名: ethyl 5-{[(4-{4-[(2,4-dimethylbenzoyl)amino]-1H-pyrazol-1-yl}benzoyl)amino]methyl}-2-furoate

理论计算性质

JChem

• Acid pKa: 14.526573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3171053
• LogD (pH = 7.4): 4.317114
• Log P: 4.317114
• 摩尔折射率: 137.6656 cm^3
• 极化性: 50.960594 Å^3
• 极化表面积: 115.46 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: 7
• 质子供体: 2
• Log P: 4.38
• LOG S: -8.38
• 极化表面积: 115.46 Å^2
• 可自由旋转的化学键: 7