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

• ChemBase编号: 749215
• 分子式: C13H17N5
• 平均质量: 243.30758
• 单一同位素质量: 243.14839557
• SMILES: N1(c2nnc(cc2)C)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Cc1ccc(nn1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C13H17N5/c1-10-4-5-12(17-16-10)18-8-2-3-11(9-18)13-14-6-7-15-13/h4-7,11H,2-3,8-9H2,1H3,(H,14,15)
• InChIKey: FZWSVVGGQOAGQY-UHFFFAOYSA-N

名称和登记号

名称

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

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): 0.03815134
• LogD (pH = 7.4): 0.8855449
• Log P: 1.0398793
• 摩尔折射率: 72.1357 cm^3
• 极化性: 26.258394 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.39
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2