3-chloro-6-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}pyridazine

• ChemBase编号: 426076
• 分子式: C16H20ClN5
• 平均质量: 317.8165
• 单一同位素质量: 317.14072335
• SMILES: N1(c2nnc(cc2)Cl)CCN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C16H20ClN5/c1-2-13-3-4-14(18-11-13)12-21-7-9-22(10-8-21)16-6-5-15(17)19-20-16/h3-6,11H,2,7-10,12H2,1H3
• InChIKey: YGRQJTJHEYNFSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}pyridazine
• IUPAC传统名: 3-chloro-6-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}pyridazine
• 别名: 3-chloro-6-{4-[(5-ethylpyridin-2-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): 1.9157697
• LogD (pH = 7.4): 2.669123
• Log P: 2.6959088
• 摩尔折射率: 91.9984 cm^3
• 极化性: 33.92567 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -0.55
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4