[(5-tert-butyl-1H-pyrazol-3-yl)methyl][(5-cyclopropyl-1,2-oxazol-3-yl)methyl]methylamine

• ChemBase编号: 848282
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(cc(no1)CN(Cc1n[nH]c(c1)C(C)(C)C)C)C1CC1
• Canonical SMILES: CN(Cc1n[nH]c(c1)C(C)(C)C)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C16H24N4O/c1-16(2,3)15-8-12(17-18-15)9-20(4)10-13-7-14(21-19-13)11-5-6-11/h7-8,11H,5-6,9-10H2,1-4H3,(H,17,18)
• InChIKey: KQPSXKNQVURJDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3423042
• LogD (pH = 7.4): 2.5556493
• Log P: 2.559177
• 摩尔折射率: 84.1848 cm^3
• 极化性: 31.761711 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.47
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6