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

• ChemBase编号: 326878
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(noc1C)CN(Cc1cc(n2nccc2)ccc1)C(C)C
• Canonical SMILES: CC(N(Cc1noc(n1)C)Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C17H21N5O/c1-13(2)21(12-17-19-14(3)23-20-17)11-15-6-4-7-16(10-15)22-9-5-8-18-22/h4-10,13H,11-12H2,1-3H3
• InChIKey: TXLSNFUYYLBDBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methyl-1,2,4-oxadiazol-3-yl)methyl](propan-2-yl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: isopropyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[3-(1H-pyrazol-1-yl)benzyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8313947
• LogD (pH = 7.4): 2.8313696
• Log P: 2.8844254
• 摩尔折射率: 91.3099 cm^3
• 极化性: 34.59745 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 2.26
• LOG S: -2.39
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6