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

• ChemBase编号: 644499
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)Cc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)Cn1ncc(cc1=O)N1CCNCC1
• InChI: InChI=1S/C17H23N5O2/c1-12-9-19-15(13(2)17(12)24-3)11-22-16(23)8-14(10-20-22)21-6-4-18-5-7-21/h8-10,18H,4-7,11H2,1-3H3
• InChIKey: IYYLKVNSMVNAAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-5-(piperazin-1-yl)pyridazin-3-one
• 别名: 2-[(4-methoxy-3,5-dimethylpyridin-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): -3.417543
• LogD (pH = 7.4): -1.0613695
• Log P: 0.52384216
• 摩尔折射率: 93.7863 cm^3
• 极化性: 34.96053 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: 0.67
• LOG S: -2.17
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4