1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 653811
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(ccn1)CC)CN1C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC1C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H24N6O/c1-2-24-13-10-21-19(24)15-25-11-4-8-18(25)20(27)23-16-6-3-7-17(14-16)26-12-5-9-22-26/h3,5-7,9-10,12-14,18H,2,4,8,11,15H2,1H3,(H,23,27)
• InChIKey: KZXBWTVWJZSYMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.69
• 极化表面积: 67.98 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.167618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1672683
• LogD (pH = 7.4): 2.0263984
• Log P: 2.0656805
• 摩尔折射率: 106.5377 cm^3
• 极化性: 40.4575 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6