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

• ChemBase编号: 734981
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: c1(NC(=O)N2C[C@@H](CC2)O)n(ncc1)Cc1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)Cn1nccc1NC(=O)N1CC[C@H](C1)O
• InChI: InChI=1S/C18H24N4O5/c1-25-14-5-4-12(16(26-2)17(14)27-3)10-22-15(6-8-19-22)20-18(24)21-9-7-13(23)11-21/h4-6,8,13,23H,7,9-11H2,1-3H3,(H,20,24)/t13-/m1/s1
• InChIKey: QGCBRHODKYKOKX-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.187283
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.35141277
• LogD (pH = 7.4): 0.3514716
• Log P: 0.35147303
• 摩尔折射率: 110.4089 cm^3
• 极化性: 37.567833 Å^3
• 极化表面积: 98.08 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: 6
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.79
• 极化表面积: 98.08 Å^2
• 可自由旋转的化学键: 6