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

• ChemBase编号: 782015
• 分子式: C14H18N8O2
• 平均质量: 330.34512
• 单一同位素质量: 330.15527186
• SMILES: n1c(nnn1C)c1ccc(NC(=O)NCCN2C(=O)NCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nnn(n1)C)NCCN1CCNC1=O
• InChI: InChI=1S/C14H18N8O2/c1-21-19-12(18-20-21)10-2-4-11(5-3-10)17-13(23)15-6-8-22-9-7-16-14(22)24/h2-5H,6-9H2,1H3,(H,16,24)(H2,15,17,23)
• InChIKey: AWBTULSMHDLVRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.786091
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5889243
• LogD (pH = 7.4): 0.5889226
• Log P: 0.5889243
• 摩尔折射率: 110.9673 cm^3
• 极化性: 32.502014 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: 0.4
• LOG S: -1.95
• 极化表面积: 117.07 Å^2
• 可自由旋转的化学键: 5