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

• ChemBase编号: 760620
• 分子式: C20H20ClN5O
• 平均质量: 381.8587
• 单一同位素质量: 381.13563797
• SMILES: N1(c2nnc(cc2)Cl)CCN(Cc2cnc(Oc3ccccc3)cc2)CC1
• Canonical SMILES: Clc1ccc(nn1)N1CCN(CC1)Cc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C20H20ClN5O/c21-18-7-8-19(24-23-18)26-12-10-25(11-13-26)15-16-6-9-20(22-14-16)27-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2
• InChIKey: RRCGSUOOXUVDBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5765488
• LogD (pH = 7.4): 3.6806438
• Log P: 3.7511916
• 摩尔折射率: 109.4327 cm^3
• 极化性: 40.64889 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.23
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5