3-(4-methylpiperazin-1-yl)-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridazine

• ChemBase编号: 372551
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(c2nnc(OC(CN3CCCC3)CCC=C)cc2)CCN(CC1)C
• Canonical SMILES: C=CCCC(Oc1ccc(nn1)N1CCN(CC1)C)CN1CCCC1
• InChI: InChI=1S/C19H31N5O/c1-3-4-7-17(16-23-10-5-6-11-23)25-19-9-8-18(20-21-19)24-14-12-22(2)13-15-24/h3,8-9,17H,1,4-7,10-16H2,2H3
• InChIKey: FKBRSYMLTBPHKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3678172
• LogD (pH = 7.4): 0.7446277
• Log P: 2.7108994
• 摩尔折射率: 105.0823 cm^3
• 极化性: 39.342575 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.87
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8