1-{4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]phenyl}imidazolidin-2-one

• ChemBase编号: 821231
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1c(n[nH]c1Cc1ccc(N2C(=O)NCC2)cc1)C1CC1
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H17N5O/c21-15-16-7-8-20(15)12-5-1-10(2-6-12)9-13-17-14(19-18-13)11-3-4-11/h1-2,5-6,11H,3-4,7-9H2,(H,16,21)(H,17,18,19)
• InChIKey: KWEXEMMIAKBLFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.789877
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8408749
• LogD (pH = 7.4): 1.8395282
• Log P: 1.8412491
• 摩尔折射率: 79.689 cm^3
• 极化性: 29.46691 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.19
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4