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

• ChemBase编号: 861531
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1c(noc1C1CCCC1)CN(Cc1cn(nc1)CC=C)C
• Canonical SMILES: C=CCn1ncc(c1)CN(Cc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C16H23N5O/c1-3-8-21-11-13(9-17-21)10-20(2)12-15-18-16(22-19-15)14-6-4-5-7-14/h3,9,11,14H,1,4-8,10,12H2,2H3
• InChIKey: KPXZHSMORUJILG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6219363
• LogD (pH = 7.4): 2.7570682
• Log P: 2.7590942
• 摩尔折射率: 98.4481 cm^3
• 极化性: 32.57122 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.19
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7