1-[(2-methyl-1H-imidazol-4-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 720455
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)Cc1nc([nH]c1)C
• Canonical SMILES: O=C(C1CCCN1Cc1c[nH]c(n1)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H22N6O/c1-14-20-12-16(22-14)13-24-9-3-7-18(24)19(26)23-15-5-2-6-17(11-15)25-10-4-8-21-25/h2,4-6,8,10-12,18H,3,7,9,13H2,1H3,(H,20,22)(H,23,26)
• InChIKey: GPLGMTNCFAMOEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.982584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06803126
• LogD (pH = 7.4): 1.4750955
• Log P: 1.6165667
• 摩尔折射率: 101.4839 cm^3
• 极化性: 38.618134 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.91
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5