methyl (2S)-1-{4-[4-(2,4-dimethylbenzamido)-1H-pyrazol-1-yl]benzoyl}pyrrolidine-2-carboxylate

• ChemBase编号: 510568
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: N1(C(=O)c2ccc(n3ncc(c3)NC(=O)c3c(cc(cc3)C)C)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C25H26N4O4/c1-16-6-11-21(17(2)13-16)23(30)27-19-14-26-29(15-19)20-9-7-18(8-10-20)24(31)28-12-4-5-22(28)25(32)33-3/h6-11,13-15,22H,4-5,12H2,1-3H3,(H,27,30)/t22-/m0/s1
• InChIKey: AADCPTPMRJZATJ-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{4-[4-(2,4-dimethylbenzamido)-1H-pyrazol-1-yl]benzoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{4-[4-(2,4-dimethylbenzamido)pyrazol-1-yl]benzoyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-(4-{4-[(2,4-dimethylbenzoyl)amino]-1H-pyrazol-1-yl}benzoyl)-L-prolinate

理论计算性质

JChem

• LogD (pH = 7.4): 3.7174153
• Log P: 3.7174153
• 摩尔折射率: 127.0474 cm^3
• 极化性: 47.46928 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.669166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7174067

Provided by Chembridge

• Log P: 3.47
• LOG S: -6.97
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1