[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]({[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 541052
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(noc1CN(Cc1c(c2c(ccc(c2)C)C)n[nH]c1)C)C1CC1
• Canonical SMILES: CN(Cc1c[nH]nc1c1cc(C)ccc1C)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C19H23N5O/c1-12-4-5-13(2)16(8-12)18-15(9-20-22-18)10-24(3)11-17-21-19(23-25-17)14-6-7-14/h4-5,8-9,14H,6-7,10-11H2,1-3H3,(H,20,22)
• InChIKey: ISMJYXPWVHTROG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.486615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2141528
• LogD (pH = 7.4): 4.1512003
• Log P: 4.1958623
• 摩尔折射率: 99.714 cm^3
• 极化性: 38.078194 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.0
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6