3-methyl-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridazine

• ChemBase编号: 841278
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: n1nc(ccc1OC(CN1CCCC1)CCC=C)C
• Canonical SMILES: C=CCCC(Oc1ccc(nn1)C)CN1CCCC1
• InChI: InChI=1S/C15H23N3O/c1-3-4-7-14(12-18-10-5-6-11-18)19-15-9-8-13(2)16-17-15/h3,8-9,14H,1,4-7,10-12H2,2H3
• InChIKey: AMEZLOUIJZONAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridazine
• IUPAC传统名: 3-methyl-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridazine
• 别名: 3-methyl-6-{[1-(pyrrolidin-1-ylmethyl)pent-4-en-1-yl]oxy}pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9350331
• LogD (pH = 7.4): 0.6320509
• Log P: 2.2926486
• 摩尔折射率: 78.8816 cm^3
• 极化性: 29.963652 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.29
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7