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

• ChemBase编号: 636094
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: n1nc(Cl)ccc1Oc1c(CN2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1Oc1ccc(nn1)Cl
• InChI: InChI=1S/C16H19ClN4O/c1-20-8-10-21(11-9-20)12-13-4-2-3-5-14(13)22-16-7-6-15(17)18-19-16/h2-7H,8-12H2,1H3
• InChIKey: FPBWZIGIUSCKKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.037477445
• LogD (pH = 7.4): 1.7320727
• Log P: 2.4832864
• 摩尔折射率: 90.7776 cm^3
• 极化性: 34.188446 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.0
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4