3-methyl-6-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridazine

• ChemBase编号: 733366
• 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)c1c(C)cccc1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C20H23N5/c1-14-5-3-4-6-17(14)18-13-21-24-20(18)16-9-11-25(12-10-16)19-8-7-15(2)22-23-19/h3-8,13,16H,9-12H2,1-2H3,(H,21,24)
• InChIKey: GEVRCLXVDYLODF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1537604
• LogD (pH = 7.4): 3.1872976
• Log P: 3.1877422
• 摩尔折射率: 103.7029 cm^3
• 极化性: 38.990093 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: 3.39
• LOG S: -4.53
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3