1-[5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-methylphenyl]imidazolidin-2-one

• ChemBase编号: 357606
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1c(n[nH]c1c1cc(N2C(=O)NCC2)c(cc1)C)C1CC1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H17N5O/c1-9-2-3-11(8-12(9)20-7-6-16-15(20)21)14-17-13(18-19-14)10-4-5-10/h2-3,8,10H,4-7H2,1H3,(H,16,21)(H,17,18,19)
• InChIKey: SKNORYZPGHXPSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-methylphenyl]imidazolidin-2-one
• IUPAC传统名: 1-[5-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-2-methylphenyl]imidazolidin-2-one
• 别名: 1-[5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-methylphenyl]imidazolidin-2-one

理论计算性质

JChem

• 摩尔折射率: 90.6692 cm^3
• 极化性: 30.130537 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.3414545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3775923
• LogD (pH = 7.4): 2.332619
• Log P: 2.3782783

Provided by Chembridge

• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 0.52
• LOG S: -1.71