6-chloro-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyridazin-3-amine

• ChemBase编号: 124960
• 分子式: C12H13ClN4
• 平均质量: 248.71142
• 单一同位素质量: 248.08287412
• SMILES: n1nc(ccc1N(CCc1ncccc1)C)Cl
• Canonical SMILES: Clc1ccc(nn1)N(CCc1ccccn1)C
• InChI: InChI=1S/C12H13ClN4/c1-17(12-6-5-11(13)15-16-12)9-7-10-4-2-3-8-14-10/h2-6,8H,7,9H2,1H3
• InChIKey: SUCCWESAFZWLPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyridazin-3-amine
• IUPAC传统名: 6-chloro-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyridazin-3-amine
• 别名: 6-chloro-N-methyl-N-(2-(pyridin-2-yl)ethyl)pyridazin-3-amine

登记号

• PubChem SID: 162219313
• PubChem CID: 43090235

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8813944
• LogD (pH = 7.4): 2.123541
• Log P: 2.127812
• 摩尔折射率: 71.0055 cm^3
• 极化性: 25.770695 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true