3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-phenylpyridazine

• ChemBase编号: 362979
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: N1(c2nnc(cc2)c2ccccc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: c1ccc(cc1)c1ccc(nn1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H19N5/c1-2-5-14(6-3-1)16-8-9-17(22-21-16)23-12-4-7-15(13-23)18-19-10-11-20-18/h1-3,5-6,8-11,15H,4,7,12-13H2,(H,19,20)
• InChIKey: ZWGMZQPNNCBPAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-phenylpyridazine
• IUPAC传统名: 3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-phenylpyridazine
• 别名: 3-[3-(1H-imidazol-2-yl)-1-piperidinyl]-6-phenylpyridazine

理论计算性质

JChem

• Acid pKa: 13.472267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9675273
• LogD (pH = 7.4): 2.787615
• Log P: 2.9415848
• 摩尔折射率: 92.3084 cm^3
• 极化性: 35.46571 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.76
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3