3-methyl-6-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]pyridazine

• ChemBase编号: 841322
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(c([nH]nc1)C1CCN(c2nnc(cc2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C19H21N5/c1-14-7-8-18(22-21-14)24-11-9-16(10-12-24)19-17(13-20-23-19)15-5-3-2-4-6-15/h2-8,13,16H,9-12H2,1H3,(H,20,23)
• InChIKey: DREBXKMPTPEHKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.457037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6403384
• LogD (pH = 7.4): 2.6738763
• Log P: 2.674321
• 摩尔折射率: 98.6617 cm^3
• 极化性: 37.224384 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.03
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3