5-{4-[6-(propan-2-yloxy)pyridazin-3-yl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 742827
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: N1C(=O)C(NC1=O)c1ccc(c2nnc(OC(C)C)cc2)cc1
• Canonical SMILES: O=C1NC(=O)C(N1)c1ccc(cc1)c1ccc(nn1)OC(C)C
• InChI: InChI=1S/C16H16N4O3/c1-9(2)23-13-8-7-12(19-20-13)10-3-5-11(6-4-10)14-15(21)18-16(22)17-14/h3-9,14H,1-2H3,(H2,17,18,21,22)
• InChIKey: NVZRLWOFQFDVMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[6-(propan-2-yloxy)pyridazin-3-yl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[4-(6-isopropoxypyridazin-3-yl)phenyl]imidazolidine-2,4-dione
• 别名: 5-[4-(6-isopropoxypyridazin-3-yl)phenyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.550201
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5319642
• LogD (pH = 7.4): 1.5289841
• Log P: 1.5320115
• 摩尔折射率: 83.8187 cm^3
• 极化性: 32.911144 Å^3
• 极化表面积: 93.21 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: 2
• Log P: 1.02
• LOG S: -2.35
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 4