1-{4-[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 472013
• 分子式: C18H15N5O3
• 平均质量: 349.3434
• 单一同位素质量: 349.11748937
• SMILES: n1(c(ncn1)c1ccc(N2C(=O)NC(=O)C2)cc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncnc1c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C18H15N5O3/c1-26-15-5-3-2-4-14(15)23-17(19-11-20-23)12-6-8-13(9-7-12)22-10-16(24)21-18(22)25/h2-9,11H,10H2,1H3,(H,21,24,25)
• InChIKey: QBTFPGFLIDLAAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl}imidazolidine-2,4-dione
• 别名: 1-{4-[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.064587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6976556
• LogD (pH = 7.4): 1.6886175
• Log P: 1.6978118
• 摩尔折射率: 104.821 cm^3
• 极化性: 36.51552 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.52
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4