(2S)-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 419535
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C18H24N4O4/c1-24-14-7-11(8-15(25-2)17(14)26-3)16-12(9-20-21-16)10-22-6-4-5-13(22)18(19)23/h7-9,13H,4-6,10H2,1-3H3,(H2,19,23)(H,20,21)/t13-/m0/s1
• InChIKey: DOQFTFQUYDJQAQ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.389978
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.80645865
• LogD (pH = 7.4): 0.77733344
• Log P: 1.0676829
• 摩尔折射率: 97.635 cm^3
• 极化性: 38.69586 Å^3
• 极化表面积: 102.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.6
• LOG S: -1.6
• 极化表面积: 102.7 Å^2
• 可自由旋转的化学键: 4