3-(1-methyl-1H-imidazol-2-yl)-6-[2-(piperidin-1-ylmethyl)phenoxy]pyridazine

• ChemBase编号: 574098
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c2nnc(Oc3c(CN4CCCCC4)cccc3)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)Oc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C20H23N5O/c1-24-14-11-21-20(24)17-9-10-19(23-22-17)26-18-8-4-3-7-16(18)15-25-12-5-2-6-13-25/h3-4,7-11,14H,2,5-6,12-13,15H2,1H3
• InChIKey: WWMIJGQIWSVNRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47735107
• LogD (pH = 7.4): 2.2513485
• Log P: 3.1781378
• 摩尔折射率: 113.5845 cm^3
• 极化性: 39.580143 Å^3
• 极化表面积: 56.07 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: 3.17
• LOG S: -3.45
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5