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

• ChemBase编号: 734636
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(noc1C(NCc1c(nn(c1)CC=C)C)C)c1ncccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNC(c1onc(n1)c1ccccn1)C)C
• InChI: InChI=1S/C17H20N6O/c1-4-9-23-11-14(12(2)21-23)10-19-13(3)17-20-16(22-24-17)15-7-5-6-8-18-15/h4-8,11,13,19H,1,9-10H2,2-3H3
• InChIKey: POWAVRWYAVNFBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}({1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4761741
• LogD (pH = 7.4): 2.4657104
• Log P: 2.5173721
• 摩尔折射率: 113.8954 cm^3
• 极化性: 35.32144 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.16
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7