2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide

• ChemBase编号: 525486
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(c(nc([nH]1)CNC(=O)CN1N=C(CC1)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: O=C(CN1CCC(=N1)C)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C22H24N6O/c1-15-6-8-17(9-7-15)21-22(18-5-3-4-11-23-18)26-19(25-21)13-24-20(29)14-28-12-10-16(2)27-28/h3-9,11H,10,12-14H2,1-2H3,(H,24,29)(H,25,26)
• InChIKey: CCBQHBGGYSYWDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide
• IUPAC传统名: 2-(3-methyl-4,5-dihydropyrazol-1-yl)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide
• 别名: 2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.082547
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7496332
• LogD (pH = 7.4): 1.7818627
• Log P: 1.7823653
• 摩尔折射率: 111.4737 cm^3
• 极化性: 45.473087 Å^3
• 极化表面积: 86.27 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: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.19
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6