[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](ethyl){[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 618558
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1c(onc1COC)CN(CCCn1nc(cc1C)C)CC
• Canonical SMILES: COCc1noc(n1)CN(CCCn1nc(cc1C)C)CC
• InChI: InChI=1S/C15H25N5O2/c1-5-19(10-15-16-14(11-21-4)18-22-15)7-6-8-20-13(3)9-12(2)17-20/h9H,5-8,10-11H2,1-4H3
• InChIKey: DKSKQJZLKIOGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](ethyl){[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [3-(3,5-dimethylpyrazol-1-yl)propyl](ethyl){[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.65740126
• LogD (pH = 7.4): 0.8619856
• Log P: 1.0919801
• 摩尔折射率: 97.9692 cm^3
• 极化性: 32.25866 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.13
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 9