N3-ethyl-N1-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}pyrrolidine-1,3-dicarboxamide

• ChemBase编号: 516957
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(NC(=O)N2CC(C(=O)NCC)CC2)n(ncc1)Cc1c(OC)cccc1
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)Nc1ccnn1Cc1ccccc1OC
• InChI: InChI=1S/C19H25N5O3/c1-3-20-18(25)15-9-11-23(12-15)19(26)22-17-8-10-21-24(17)13-14-6-4-5-7-16(14)27-2/h4-8,10,15H,3,9,11-13H2,1-2H3,(H,20,25)(H,22,26)
• InChIKey: WWBSSFJNQJDCJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-ethyl-N1-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}pyrrolidine-1,3-dicarboxamide
• IUPAC传统名: N3-ethyl-N1-{2-[(2-methoxyphenyl)methyl]pyrazol-3-yl}pyrrolidine-1,3-dicarboxamide
• 别名: N~3~-ethyl-N~1~-[1-(2-methoxybenzyl)-1H-pyrazol-5-yl]pyrrolidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.200482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96664625
• LogD (pH = 7.4): 0.96670514
• Log P: 0.9667066
• 摩尔折射率: 113.718 cm^3
• 极化性: 38.58816 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.27
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6