3-(1-methyl-1H-imidazol-2-yl)-6-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]pyridazine

• ChemBase编号: 793987
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: c1(c([nH]nc1)C1CCN(c2nnc(c3n(ccn3)C)cc2)CC1)c1ccccc1
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H23N7/c1-28-14-11-23-22(28)19-7-8-20(26-25-19)29-12-9-17(10-13-29)21-18(15-24-27-21)16-5-3-2-4-6-16/h2-8,11,14-15,17H,9-10,12-13H2,1H3,(H,24,27)
• InChIKey: AQCCWJPBGMAJAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-2-yl)-6-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]pyridazine
• IUPAC传统名: 3-(1-methylimidazol-2-yl)-6-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]pyridazine
• 别名: 3-(1-methyl-1H-imidazol-2-yl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0566351
• LogD (pH = 7.4): 3.0587504
• Log P: 3.0587773
• 摩尔折射率: 126.6513 cm^3
• 极化性: 44.307438 Å^3
• 极化表面积: 75.52 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: 1
• Log P: 3.0
• LOG S: -4.57
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4