2-[(3,4-dimethoxypyridin-2-yl)methyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 402600
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: COc1c(OC)ccnc1Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C16H20N4O3/c1-22-14-5-6-17-13(16(14)23-2)11-20-15(21)9-12(10-18-20)19-7-3-4-8-19/h5-6,9-10H,3-4,7-8,11H2,1-2H3
• InChIKey: FBZFSDNDVPECEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.08348445
• LogD (pH = 7.4): 0.27784917
• Log P: 0.28105393
• 摩尔折射率: 86.9527 cm^3
• 极化性: 32.4469 Å^3
• 极化表面积: 67.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.03
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5