3-methyl-6-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyridazine

• ChemBase编号: 385540
• 分子式: C13H19N7
• 平均质量: 273.33686
• 单一同位素质量: 273.17019364
• SMILES: n1cnn(c1)CCN1CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C13H19N7/c1-12-2-3-13(17-16-12)19-7-4-18(5-8-19)6-9-20-11-14-10-15-20/h2-3,10-11H,4-9H2,1H3
• InChIKey: JBUJFQOIPOKDDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyridazine
• 别名: 3-methyl-6-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6829803
• LogD (pH = 7.4): -0.20087698
• Log P: -1.4413733E-4
• 摩尔折射率: 91.3146 cm^3
• 极化性: 28.750414 Å^3
• 极化表面积: 62.97 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: -0.55
• LOG S: -1.03
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4