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

• ChemBase编号: 358656
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c1(c(nc([nH]1)CNC(=O)Cc1cnccc1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: O=C(Cc1cccnc1)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C23H21N5O/c1-16-7-9-18(10-8-16)22-23(19-6-2-3-12-25-19)28-20(27-22)15-26-21(29)13-17-5-4-11-24-14-17/h2-12,14H,13,15H2,1H3,(H,26,29)(H,27,28)
• InChIKey: KTLAMOSVROLELM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.083106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6623814
• LogD (pH = 7.4): 2.7695403
• Log P: 2.771126
• 摩尔折射率: 111.1122 cm^3
• 极化性: 45.40335 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.04
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6