1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 410935
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1(C(=O)N2CCN(CCn3ncnc3)CC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C15H20N6O2/c22-15(13-14(12-1-2-12)23-11-17-13)20-6-3-19(4-7-20)5-8-21-10-16-9-18-21/h9-12H,1-8H2
• InChIKey: HPVJJVVNJPNKER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0902619
• LogD (pH = 7.4): -0.4090959
• Log P: -0.38750854
• 摩尔折射率: 95.8269 cm^3
• 极化性: 31.24467 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: -1.47
• LOG S: -1.56
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5