4-(2-methoxypyridin-3-yl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 606363
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c1(c(N2CCCC2)cn[nH]c1=O)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1c(=O)[nH]ncc1N1CCCC1
• InChI: InChI=1S/C14H16N4O2/c1-20-14-10(5-4-6-15-14)12-11(9-16-17-13(12)19)18-7-2-3-8-18/h4-6,9H,2-3,7-8H2,1H3,(H,17,19)
• InChIKey: GLTIOEWZVNYRCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.229451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67159164
• LogD (pH = 7.4): 0.67107946
• Log P: 0.67164946
• 摩尔折射率: 76.268 cm^3
• 极化性: 28.144184 Å^3
• 极化表面积: 66.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -1.98
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3