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

• ChemBase编号: 514159
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1c(onc1CC1CC1)CN(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(Cc1onc(n1)CC1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C14H21N5O/c1-3-19(9-12-7-15-18(2)8-12)10-14-16-13(17-20-14)6-11-4-5-11/h7-8,11H,3-6,9-10H2,1-2H3
• InChIKey: XAACFMXKZPBHIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0740292
• LogD (pH = 7.4): 1.7102212
• Log P: 1.7290606
• 摩尔折射率: 89.4071 cm^3
• 极化性: 29.06263 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: 6
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.23
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6