3-[3-(1-methoxyethyl)phenyl]-6-(pyrrolidin-1-yl)pyridazine

• ChemBase编号: 636659
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1nc(c2cc(C(OC)C)ccc2)ccc1N1CCCC1
• Canonical SMILES: COC(c1cccc(c1)c1ccc(nn1)N1CCCC1)C
• InChI: InChI=1S/C17H21N3O/c1-13(21-2)14-6-5-7-15(12-14)16-8-9-17(19-18-16)20-10-3-4-11-20/h5-9,12-13H,3-4,10-11H2,1-2H3
• InChIKey: MWOPUUOIGAIPTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1-methoxyethyl)phenyl]-6-(pyrrolidin-1-yl)pyridazine
• IUPAC传统名: 3-[3-(1-methoxyethyl)phenyl]-6-(pyrrolidin-1-yl)pyridazine
• 别名: 3-[3-(1-methoxyethyl)phenyl]-6-pyrrolidin-1-ylpyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2039037
• LogD (pH = 7.4): 3.2094584
• Log P: 3.2095296
• 摩尔折射率: 86.7976 cm^3
• 极化性: 33.508778 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.29
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4