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

• ChemBase编号: 445059
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: C1(C(=O)N2CCN(CCn3ncnc3)CC2)ON=C(C1)C(C)C
• Canonical SMILES: CC(C1=NOC(C1)C(=O)N1CCN(CC1)CCn1ncnc1)C
• InChI: InChI=1S/C15H24N6O2/c1-12(2)13-9-14(23-18-13)15(22)20-6-3-19(4-7-20)5-8-21-11-16-10-17-21/h10-12,14H,3-9H2,1-2H3
• InChIKey: VBLQVQIAUWVZGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.35775784
• Log P: 0.39611417
• 摩尔折射率: 97.5026 cm^3
• 极化性: 32.862892 Å^3
• 极化表面积: 75.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.36219
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5335655

Provided by Chembridge

• Log P: 0.36
• LOG S: -1.84
• 极化表面积: 75.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0