2-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 355123
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(n1)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C20H26N6O2/c1-16-5-4-6-18(22-16)24-9-11-25(12-10-24)20(28)15-26-19(27)13-17(14-21-26)23-7-2-3-8-23/h4-6,13-14H,2-3,7-12,15H2,1H3
• InChIKey: JGXWNNHCNSXTMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.590927
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1375828
• LogD (pH = 7.4): 0.16744706
• Log P: 0.37291175
• 摩尔折射率: 109.0897 cm^3
• 极化性: 39.997005 Å^3
• 极化表面积: 72.35 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: 4
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.46
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4