4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 717314
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2c(n3cncc3)cccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C22H21N5O/c1-16-13-17(2)27(25-16)20-9-7-18(8-10-20)22(28)24-14-19-5-3-4-6-21(19)26-12-11-23-15-26/h3-13,15H,14H2,1-2H3,(H,24,28)
• InChIKey: BHHSWSCKFNOOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-{[2-(imidazol-1-yl)phenyl]methyl}benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(1H-imidazol-1-yl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.375468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4758193
• LogD (pH = 7.4): 2.91956
• Log P: 2.9519498
• 摩尔折射率: 120.697 cm^3
• 极化性: 42.297554 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.92
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5