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

• ChemBase编号: 650829
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c2[nH]nc(c2)C)n(cnc1c1ccccc1)Cc1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)Cn1cnc(c1c1[nH]nc(c1)C)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-15-11-19(26-25-15)21-20(17-8-4-3-5-9-17)24-14-27(21)13-16-7-6-10-18(12-16)22(28)23-2/h3-12,14H,13H2,1-2H3,(H,23,28)(H,25,26)
• InChIKey: NWJQLCXLQHDXGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.73258
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.711825
• LogD (pH = 7.4): 2.831288
• Log P: 2.833099
• 摩尔折射率: 110.4315 cm^3
• 极化性: 43.683914 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.82
• LOG S: -4.32
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5