(2S)-1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 638504
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(C(=O)N2[C@H](C(=O)N)CCC2)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C17H20N4O4/c1-24-14-6-2-3-7-15(14)25-10-11-9-12(20-19-11)17(23)21-8-4-5-13(21)16(18)22/h2-3,6-7,9,13H,4-5,8,10H2,1H3,(H2,18,22)(H,19,20)/t13-/m0/s1
• InChIKey: MHUAZIBCHJDLGU-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidine-2-carboxamide
• 别名: (2S)-1-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.069239
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5791861
• LogD (pH = 7.4): 0.5782923
• Log P: 0.5791987
• 摩尔折射率: 90.8548 cm^3
• 极化性: 34.365887 Å^3
• 极化表面积: 110.54 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: 2
• Log P: -1.72
• LOG S: -1.55
• 极化表面积: 110.54 Å^2
• 可自由旋转的化学键: 6