3,3-dimethyl-1-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)urea

• ChemBase编号: 663198
• 分子式: C13H23N7O2
• 平均质量: 309.36742
• 单一同位素质量: 309.19132301
• SMILES: C(=O)(NCC(=O)N1CCN(CCn2ncnc2)CC1)N(C)C
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C13H23N7O2/c1-17(2)13(22)15-9-12(21)19-6-3-18(4-7-19)5-8-20-11-14-10-16-20/h10-11H,3-9H2,1-2H3,(H,15,22)
• InChIKey: CSWLEVAHIQKGLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)urea
• IUPAC传统名: 3,3-dimethyl-1-(2-oxo-2-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)urea
• 别名: N,N-dimethyl-N'-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}ethyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.823237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2356777
• LogD (pH = 7.4): -2.2371287
• Log P: -2.184232
• 摩尔折射率: 93.7495 cm^3
• 极化性: 30.871302 Å^3
• 极化表面积: 86.6 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: 1
• Log P: -1.43
• LOG S: -1.54
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 5