N,N-diethyl-1-[6-(2-methoxyphenyl)pyridazin-3-yl]pyrrolidin-3-amine

• ChemBase编号: 621831
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(c2nnc(c3c(OC)cccc3)cc2)CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)c1ccc(nn1)c1ccccc1OC)CC
• InChI: InChI=1S/C19H26N4O/c1-4-22(5-2)15-12-13-23(14-15)19-11-10-17(20-21-19)16-8-6-7-9-18(16)24-3/h6-11,15H,4-5,12-14H2,1-3H3
• InChIKey: WKXFNJJUWWNZON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[6-(2-methoxyphenyl)pyridazin-3-yl]pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-[6-(2-methoxyphenyl)pyridazin-3-yl]pyrrolidin-3-amine
• 别名: N,N-diethyl-1-[6-(2-methoxyphenyl)pyridazin-3-yl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3674951
• LogD (pH = 7.4): 0.8640305
• Log P: 3.0341716
• 摩尔折射率: 99.8168 cm^3
• 极化性: 38.716347 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.32
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6