[(5-tert-butyl-1H-pyrazol-3-yl)methyl][(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]methylamine

• ChemBase编号: 634368
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: n1c(onc1CC)CN(Cc1n[nH]c(c1)C(C)(C)C)C
• Canonical SMILES: CCc1noc(n1)CN(Cc1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C14H23N5O/c1-6-12-15-13(20-18-12)9-19(5)8-10-7-11(17-16-10)14(2,3)4/h7H,6,8-9H2,1-5H3,(H,16,17)
• InChIKey: ACYAPXDXJJLIRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl][(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]methylamine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl][(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]methylamine
• 别名: 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 13.9150305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.591987
• LogD (pH = 7.4): 2.7081506
• Log P: 2.7098525
• 摩尔折射率: 80.1163 cm^3
• 极化性: 29.785206 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: 2.16
• LOG S: -2.05
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6