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

• ChemBase编号: 437681
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: n1c(N2CCCC2)ccc(n1)OC(CN1CCCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1ccc(nn1)N1CCCC1)CN1CCCC1
• InChI: InChI=1S/C18H28N4O/c1-2-3-8-16(15-21-11-4-5-12-21)23-18-10-9-17(19-20-18)22-13-6-7-14-22/h2,9-10,16H,1,3-8,11-15H2
• InChIKey: KLEPNKPEVZSMBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrrolidin-1-yl)-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridazine
• IUPAC传统名: 3-(pyrrolidin-1-yl)-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridazine
• 别名: 3-pyrrolidin-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.024839453
• LogD (pH = 7.4): 1.5736051
• Log P: 3.2695773
• 摩尔折射率: 96.5732 cm^3
• 极化性: 35.973625 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.19
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8