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

• ChemBase编号: 488819
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1c(onc1CC1CC1)CN(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(Cc1onc(n1)CC1CC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H23N5O/c1-10-13(11(2)18-17-10)6-7-20(3)9-15-16-14(19-21-15)8-12-4-5-12/h12H,4-9H2,1-3H3,(H,17,18)
• InChIKey: BFFZNZXKQYCZMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.278553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44448784
• LogD (pH = 7.4): 1.8239655
• Log P: 1.975242
• 摩尔折射率: 83.9387 cm^3
• 极化性: 30.749056 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 0.97
• LOG S: -2.83
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7