1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 539107
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(c(nc1)C)C)CN1C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1cnc(n1C)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H24N6O/c1-15-21-13-18(24(15)2)14-25-10-4-8-19(25)20(27)23-16-6-3-7-17(12-16)26-11-5-9-22-26/h3,5-7,9,11-13,19H,4,8,10,14H2,1-2H3,(H,23,27)
• InChIKey: AOBHDJBPRBEZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(2,3-dimethylimidazol-4-yl)methyl]-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.167656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32366562
• LogD (pH = 7.4): 1.4320229
• Log P: 1.678772
• 摩尔折射率: 106.7803 cm^3
• 极化性: 40.378986 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.96
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5