3-{4-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]piperazin-1-yl}-6-methylpyridazine

• ChemBase编号: 562233
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(c(cc(c(c1)OC)OCC)Cl)CN1CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: CCOc1cc(Cl)c(cc1OC)CN1CCN(CC1)c1ccc(nn1)C
• InChI: InChI=1S/C19H25ClN4O2/c1-4-26-18-12-16(20)15(11-17(18)25-3)13-23-7-9-24(10-8-23)19-6-5-14(2)21-22-19/h5-6,11-12H,4,7-10,13H2,1-3H3
• InChIKey: DDBNLGFSZWEXSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]piperazin-1-yl}-6-methylpyridazine
• IUPAC传统名: 3-{4-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]piperazin-1-yl}-6-methylpyridazine
• 别名: 3-[4-(2-chloro-4-ethoxy-5-methoxybenzyl)piperazin-1-yl]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9834957
• LogD (pH = 7.4): 2.79604
• Log P: 2.8267777
• 摩尔折射率: 106.2405 cm^3
• 极化性: 39.799423 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.27
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6