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

• ChemBase编号: 445552
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c2c(C(=O)N(Cc3ccc(n4nccc4)cc3)C)cccc2)n(ccn1)C
• Canonical SMILES: CN(C(=O)c1ccccc1c1nccn1C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H21N5O/c1-25-15-13-23-21(25)19-6-3-4-7-20(19)22(28)26(2)16-17-8-10-18(11-9-17)27-14-5-12-24-27/h3-15H,16H2,1-2H3
• InChIKey: QEQKRHJRQLTOSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7192771
• LogD (pH = 7.4): 3.197495
• Log P: 3.2115061
• 摩尔折射率: 120.8572 cm^3
• 极化性: 42.37394 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 0.84
• LOG S: -2.62
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5