1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 497907
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2nnc(N3CCC(c4ncc(cc4)C)(CC3)O)cc2)n(ccn1)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C19H22N6O/c1-14-3-5-16(21-13-14)19(26)7-10-25(11-8-19)17-6-4-15(22-23-17)18-20-9-12-24(18)2/h3-6,9,12-13,26H,7-8,10-11H2,1-2H3
• InChIKey: MASUUVCOOKWRIF-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-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397718
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5214747
• LogD (pH = 7.4): 1.6402739
• Log P: 1.6420321
• 摩尔折射率: 111.8264 cm^3
• 极化性: 38.08743 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: 0.62
• LOG S: -2.29
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3