1-(2,2-dimethylpropyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 539485
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)CC(C)(C)C
• Canonical SMILES: O=C(C1CCCN1CC(C)(C)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H26N4O/c1-19(2,3)14-22-11-5-9-17(22)18(24)21-15-7-4-8-16(13-15)23-12-6-10-20-23/h4,6-8,10,12-13,17H,5,9,11,14H2,1-3H3,(H,21,24)
• InChIKey: PRVADFHDWJPSED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(2,2-dimethylpropyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(2,2-dimethylpropyl)-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.168235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66372865
• LogD (pH = 7.4): 2.4317875
• Log P: 3.428331
• 摩尔折射率: 98.1403 cm^3
• 极化性: 37.8277 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -3.85
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5