N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(1H-pyrazol-4-yl)benzamide

• ChemBase编号: 724045
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: C(=O)(NC(Cn1cncc1)C(C)(C)C)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C19H23N5O/c1-19(2,3)17(12-24-8-7-20-13-24)23-18(25)15-6-4-5-14(9-15)16-10-21-22-11-16/h4-11,13,17H,12H2,1-3H3,(H,21,22)(H,23,25)
• InChIKey: XGRXYRYEVZBCKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(1H-pyrazol-4-yl)benzamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(1H-pyrazol-4-yl)benzamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-3-(1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.432216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0564396
• LogD (pH = 7.4): 2.5208926
• Log P: 2.5879695
• 摩尔折射率: 98.6097 cm^3
• 极化性: 38.380436 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.68
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6