1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 525560
• 分子式: C14H18N8O2
• 平均质量: 330.34512
• 单一同位素质量: 330.15527186
• SMILES: n1(nnnc1C)c1cc(NC(=O)NCCN2C(=O)NCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1nnnc1C)NCCN1CCNC1=O
• InChI: InChI=1S/C14H18N8O2/c1-10-18-19-20-22(10)12-4-2-3-11(9-12)17-13(23)15-5-7-21-8-6-16-14(21)24/h2-4,9H,5-8H2,1H3,(H,16,24)(H2,15,17,23)
• InChIKey: OYIGCLYASWOWGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-[3-(5-methyl-1H-tetrazol-1-yl)phenyl]-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.1933775
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7742801
• LogD (pH = 7.4): -0.7742804
• Log P: -0.7742798
• 摩尔折射率: 89.7647 cm^3
• 极化性: 32.50304 Å^3
• 极化表面积: 117.07 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: 5
• 质子供体: 3
• Log P: -0.04
• LOG S: -2.88
• 极化表面积: 117.07 Å^2
• 可自由旋转的化学键: 5