1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 656054
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c2nnc(N3CCC(CC3)(c3cnccc3)O)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C18H20N6O/c1-23-12-9-20-17(23)15-4-5-16(22-21-15)24-10-6-18(25,7-11-24)14-3-2-8-19-13-14/h2-5,8-9,12-13,25H,6-7,10-11H2,1H3
• InChIKey: UUZKAYZWTHTEMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.785687
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6863126
• LogD (pH = 7.4): 0.741994
• Log P: 0.7427604
• 摩尔折射率: 107.1572 cm^3
• 极化性: 36.32194 Å^3
• 极化表面积: 79.96 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: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.1
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3