1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazine

• ChemBase编号: 776090
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1c(noc1C(C)C)N1CCN(Cc2c(n(nc2)CC=C)C)CC1
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCN(CC1)c1noc(n1)C(C)C
• InChI: InChI=1S/C17H26N6O/c1-5-6-23-14(4)15(11-18-23)12-21-7-9-22(10-8-21)17-19-16(13(2)3)24-20-17/h5,11,13H,1,6-10,12H2,2-4H3
• InChIKey: BOPVSKTXZNCQHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazine
• IUPAC传统名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperazine
• 别名: 1-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.548301
• LogD (pH = 7.4): 2.6624472
• Log P: 2.7349522
• 摩尔折射率: 108.5693 cm^3
• 极化性: 35.474464 Å^3
• 极化表面积: 63.22 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: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -1.34
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6