2-[(4-methoxypyridin-2-yl)methyl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 791241
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)Cn1ncc(cc1=O)N1CCNCC1
• InChI: InChI=1S/C15H19N5O2/c1-22-14-2-3-17-12(8-14)11-20-15(21)9-13(10-18-20)19-6-4-16-5-7-19/h2-3,8-10,16H,4-7,11H2,1H3
• InChIKey: YTAVAGBPVWSIPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxypyridin-2-yl)methyl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(4-methoxypyridin-2-yl)methyl]-5-(piperazin-1-yl)pyridazin-3-one
• 别名: 2-[(4-methoxypyridin-2-yl)methyl]-5-piperazin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8095844
• LogD (pH = 7.4): -2.0426962
• Log P: -0.5030006
• 摩尔折射率: 83.7039 cm^3
• 极化性: 31.435005 Å^3
• 极化表面积: 70.06 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: 1
• Log P: -0.25
• LOG S: -2.49
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4