1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 758818
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(c2nnc(c3n(ccn3)C)cc2)CC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)c1ccc(nn1)c1nccn1C)N1CCCCC1
• InChI: InChI=1S/C19H27N7O/c1-24-14-9-21-17(24)15-5-6-16(23-22-15)25-12-7-19(8-13-25,18(20)27)26-10-3-2-4-11-26/h5-6,9,14H,2-4,7-8,10-13H2,1H3,(H2,20,27)
• InChIKey: MDHRHOIZCSDULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.915667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7673564
• LogD (pH = 7.4): 0.004861398
• Log P: 0.77049154
• 摩尔折射率: 116.6273 cm^3
• 极化性: 40.072166 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.23
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 4