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

• ChemBase编号: 760586
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(C(=O)C2CN(c3nnc(cc3)C)CCC2)n(ccn1)C
• Canonical SMILES: Cc1ccc(nn1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C15H19N5O/c1-11-5-6-13(18-17-11)20-8-3-4-12(10-20)14(21)15-16-7-9-19(15)2/h5-7,9,12H,3-4,8,10H2,1-2H3
• InChIKey: DFGBWOHOTNPGTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.564825
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0366324
• LogD (pH = 7.4): 1.0751793
• Log P: 1.0756831
• 摩尔折射率: 82.4717 cm^3
• 极化性: 30.014555 Å^3
• 极化表面积: 63.91 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -2.72
• 极化表面积: 63.91 Å^2