3-(5-chloro-2-methoxypyridin-4-yl)-6-(pyrrolidin-1-yl)pyridazine

• ChemBase编号: 352132
• 分子式: C14H15ClN4O
• 平均质量: 290.7481
• 单一同位素质量: 290.0934388
• SMILES: c1(c2nnc(N3CCCC3)cc2)c(cnc(c1)OC)Cl
• Canonical SMILES: COc1ncc(c(c1)c1ccc(nn1)N1CCCC1)Cl
• InChI: InChI=1S/C14H15ClN4O/c1-20-14-8-10(11(15)9-16-14)12-4-5-13(18-17-12)19-6-2-3-7-19/h4-5,8-9H,2-3,6-7H2,1H3
• InChIKey: CBEHCSLFHLBGEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-2-methoxypyridin-4-yl)-6-(pyrrolidin-1-yl)pyridazine
• IUPAC传统名: 3-(5-chloro-2-methoxypyridin-4-yl)-6-(pyrrolidin-1-yl)pyridazine
• 别名: 3-(5-chloro-2-methoxypyridin-4-yl)-6-pyrrolidin-1-ylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.737639
• LogD (pH = 7.4): 2.7403023
• Log P: 2.7403364
• 摩尔折射率: 80.2363 cm^3
• 极化性: 30.784094 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.17
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3