2-methyl-5-(4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 733407
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2nc(oc2)C(C)C)CC1)C
• Canonical SMILES: CC(c1occ(n1)CN1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C16H23N5O2/c1-12(2)16-18-13(11-23-16)10-20-4-6-21(7-5-20)14-8-15(22)19(3)17-9-14/h8-9,11-12H,4-7,10H2,1-3H3
• InChIKey: LXSRZNIKLITVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24250339
• LogD (pH = 7.4): 0.5352442
• Log P: 0.56386924
• 摩尔折射率: 89.0438 cm^3
• 极化性: 33.09481 Å^3
• 极化表面积: 65.18 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: 0
• Log P: -0.04
• LOG S: -2.79
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4