3-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 634042
• 分子式: C10H17N7O2
• 平均质量: 267.28768
• 单一同位素质量: 267.14437282
• SMILES: c1(nnn(c1)CC)NC(=O)NCCN1C(=O)NCC1
• Canonical SMILES: CCn1nnc(c1)NC(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C10H17N7O2/c1-2-17-7-8(14-15-17)13-9(18)11-3-5-16-6-4-12-10(16)19/h7H,2-6H2,1H3,(H,12,19)(H2,11,13,18)
• InChIKey: KMERZGFHAYCREF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC传统名: 3-(1-ethyl-1,2,3-triazol-4-yl)-1-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.921094
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9365209
• LogD (pH = 7.4): -0.93664336
• Log P: -0.93651915
• 摩尔折射率: 80.7116 cm^3
• 极化性: 25.034452 Å^3
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.29
• LOG S: -1.36
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 5