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

• ChemBase编号: 652039
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1c(onc1CC1CC1)CN(CCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1onc(n1)CC1CC1)CCc1cnn(c1)C
• InChI: InChI=1S/C14H21N5O/c1-18(6-5-12-8-15-19(2)9-12)10-14-16-13(17-20-14)7-11-3-4-11/h8-9,11H,3-7,10H2,1-2H3
• InChIKey: XDCFDZSYMKTKIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1445537
• LogD (pH = 7.4): 1.508492
• Log P: 1.6535761
• 摩尔折射率: 89.4135 cm^3
• 极化性: 28.989735 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: 0.55
• LOG S: -1.93
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7