1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]urea

• ChemBase编号: 328066
• 分子式: C12H20N6O2
• 平均质量: 280.3262
• 单一同位素质量: 280.16477391
• SMILES: n1nc(cn1C(C)C)NC(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)Nc1nnn(c1)C(C)C
• InChI: InChI=1S/C12H20N6O2/c1-4-9-5-10(20-16-9)6-13-12(19)14-11-7-18(8(2)3)17-15-11/h7-8,10H,4-6H2,1-3H3,(H2,13,14,19)
• InChIKey: FMLLVZWTISSDBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]urea
• IUPAC传统名: 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-(1-isopropyl-1,2,3-triazol-4-yl)urea
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-N'-(1-isopropyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.919036
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5336814
• LogD (pH = 7.4): 1.5365878
• Log P: 1.5367515
• 摩尔折射率: 86.2029 cm^3
• 极化性: 27.7133 Å^3
• 极化表面积: 93.43 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: 2
• Log P: 0.7
• LOG S: -1.84
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 5