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

• ChemBase编号: 542421
• 分子式: C16H21ClN6O2
• 平均质量: 364.82994
• 单一同位素质量: 364.14145162
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CN(Cc1c(Cl)n(nc1c1noc(c1)C)C)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C16H21ClN6O2/c1-9(2)16-18-13(21-25-16)8-22(4)7-11-14(19-23(5)15(11)17)12-6-10(3)24-20-12/h6,9H,7-8H2,1-5H3
• InChIKey: KAKVWZQCRKUBLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8324761
• LogD (pH = 7.4): 2.9141567
• Log P: 2.915304
• 摩尔折射率: 107.6754 cm^3
• 极化性: 36.764637 Å^3
• 极化表面积: 86.01 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: 7
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.23
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 6