N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide

• ChemBase编号: 480601
• 分子式: C26H28N8O2
• 平均质量: 484.55292
• 单一同位素质量: 484.23352218
• SMILES: N1(c2nnc(OCC(=O)NC(Cn3cncc3)c3ccccc3)cc2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cncc1)COc1ccc(nn1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H28N8O2/c35-25(29-22(18-32-13-12-27-20-32)21-6-2-1-3-7-21)19-36-26-10-9-24(30-31-26)34-16-14-33(15-17-34)23-8-4-5-11-28-23/h1-13,20,22H,14-19H2,(H,29,35)
• InChIKey: PPHKJGDBQKKUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.455857
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.2172245
• LogD (pH = 7.4): 2.5073047
• Log P: 2.616
• 摩尔折射率: 139.0152 cm^3
• 极化性: 51.42221 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.76
• LOG S: -6.72
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 9