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

• ChemBase编号: 538452
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: n1nc(OC(CN2CCCC2)CCC=C)ccc1c1ccccc1
• Canonical SMILES: C=CCCC(Oc1ccc(nn1)c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C20H25N3O/c1-2-3-11-18(16-23-14-7-8-15-23)24-20-13-12-19(21-22-20)17-9-5-4-6-10-17/h2,4-6,9-10,12-13,18H,1,3,7-8,11,14-16H2
• InChIKey: XYYFYJJGFPRXFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridazine
• IUPAC传统名: 3-phenyl-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridazine
• 别名: 3-phenyl-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): 0.9806661
• LogD (pH = 7.4): 2.5618396
• Log P: 4.194354
• 摩尔折射率: 99.0543 cm^3
• 极化性: 39.215427 Å^3
• 极化表面积: 38.25 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: 3.92
• LOG S: -3.9
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8