3-chloro-6-{4-[(2-ethylphenyl)methyl]piperazin-1-yl}pyridazine

• ChemBase编号: 843652
• 分子式: C17H21ClN4
• 平均质量: 316.82844
• 单一同位素质量: 316.14547437
• SMILES: N1(c2nnc(cc2)Cl)CCN(Cc2c(CC)cccc2)CC1
• Canonical SMILES: CCc1ccccc1CN1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C17H21ClN4/c1-2-14-5-3-4-6-15(14)13-21-9-11-22(12-10-21)17-8-7-16(18)19-20-17/h3-8H,2,9-13H2,1H3
• InChIKey: IFCXZFGVYJIOOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-{4-[(2-ethylphenyl)methyl]piperazin-1-yl}pyridazine
• IUPAC传统名: 3-chloro-6-{4-[(2-ethylphenyl)methyl]piperazin-1-yl}pyridazine
• 别名: 3-chloro-6-[4-(2-ethylbenzyl)piperazin-1-yl]pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.485316
• LogD (pH = 7.4): 3.231031
• Log P: 3.8321095
• 摩尔折射率: 94.6775 cm^3
• 极化性: 34.819355 Å^3
• 极化表面积: 32.26 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: 3.02
• LOG S: -3.08
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4