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

• ChemBase编号: 461299
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2nnc(N3CC(OCc4cnccc4)CCC3)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H22N6O/c1-24-11-9-21-19(24)17-6-7-18(23-22-17)25-10-3-5-16(13-25)26-14-15-4-2-8-20-12-15/h2,4,6-9,11-12,16H,3,5,10,13-14H2,1H3
• InChIKey: AEZFOSULVQBCGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-2-yl)-6-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridazine
• IUPAC传统名: 3-(1-methylimidazol-2-yl)-6-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridazine
• 别名: 3-(1-methyl-1H-imidazol-2-yl)-6-[3-(pyridin-3-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): 1.8574299
• LogD (pH = 7.4): 1.9186713
• Log P: 1.9195212
• 摩尔折射率: 111.798 cm^3
• 极化性: 38.23597 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