3-(1-methyl-1H-imidazol-2-yl)-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyridazine

• ChemBase编号: 701479
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2nnc(N3CC(OCc4ncccc4)CCC3)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H22N6O/c1-24-12-10-21-19(24)17-7-8-18(23-22-17)25-11-4-6-16(13-25)26-14-15-5-2-3-9-20-15/h2-3,5,7-10,12,16H,4,6,11,13-14H2,1H3
• InChIKey: UPXKDFUHJDVHJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9909106
• LogD (pH = 7.4): 2.000865
• Log P: 2.000993
• 摩尔折射率: 111.2758 cm^3
• 极化性: 38.23709 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.27
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5