3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-6-phenylpyridazine

• ChemBase编号: 793584
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(C(=O)C2CN(c3nnc(cc3)c3ccccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-24-13-11-21-20(24)19(26)16-8-5-12-25(14-16)18-10-9-17(22-23-18)15-6-3-2-4-7-15/h2-4,6-7,9-11,13,16H,5,8,12,14H2,1H3
• InChIKey: ATAXPOPCPHSPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-6-phenylpyridazine
• IUPAC传统名: 3-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-6-phenylpyridazine
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(6-phenyl-3-pyridazinyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.564825
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9574945
• LogD (pH = 7.4): 2.9771335
• Log P: 2.9773886
• 摩尔折射率: 102.6444 cm^3
• 极化性: 39.1894 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.09
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4