3-[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-methylpyridazine

• ChemBase编号: 385783
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(c([nH]nc1)C1CCN(c2nnc(cc2)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C20H23N5/c1-15-7-8-19(23-22-15)25-11-9-17(10-12-25)20-18(14-21-24-20)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13H2,1H3,(H,21,24)
• InChIKey: WXWQRNBUCKTGQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-methylpyridazine
• IUPAC传统名: 3-[4-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-6-methylpyridazine
• 别名: 3-[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-methylpyridazine

理论计算性质

JChem

• Acid pKa: 15.065919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0847886
• LogD (pH = 7.4): 3.1184435
• Log P: 3.1188896
• 摩尔折射率: 103.2627 cm^3
• 极化性: 37.609818 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.16
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4