methyl (2S)-1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 346378
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1c[nH]nc1c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C21H23N3O3/c1-26-18-8-7-14-10-16(6-5-15(14)11-18)20-17(12-22-23-20)13-24-9-3-4-19(24)21(25)27-2/h5-8,10-12,19H,3-4,9,13H2,1-2H3,(H,22,23)/t19-/m0/s1
• InChIKey: PPOAKXKURCQZJX-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.45982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7982031
• LogD (pH = 7.4): 3.1744661
• Log P: 3.3253388
• 摩尔折射率: 104.1057 cm^3
• 极化性: 42.58677 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.37
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4