1-[3-(3-oxopiperazin-1-yl)propyl]-3-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 441061
• 分子式: C15H20N8O2
• 平均质量: 344.3717
• 单一同位素质量: 344.17092192
• SMILES: n1(nnnc1)c1cc(NC(=O)NCCCN2CC(=O)NCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1cnnn1)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C15H20N8O2/c24-14-10-22(8-6-16-14)7-2-5-17-15(25)19-12-3-1-4-13(9-12)23-11-18-20-21-23/h1,3-4,9,11H,2,5-8,10H2,(H,16,24)(H2,17,19,25)
• InChIKey: CWICHNRPFGYJOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2503805
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8741171
• LogD (pH = 7.4): -1.08894
• Log P: -1.0596929
• 摩尔折射率: 95.1483 cm^3
• 极化性: 34.783432 Å^3
• 极化表面积: 117.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.51
• LOG S: -1.73
• 极化表面积: 117.07 Å^2
• 可自由旋转的化学键: 6