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

• ChemBase编号: 353625
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(noc1C(C)C)CN(Cc1c(cc(n2nccc2)cc1)C)C
• Canonical SMILES: CN(Cc1ccc(cc1C)n1cccn1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C18H23N5O/c1-13(2)18-20-17(21-24-18)12-22(4)11-15-6-7-16(10-14(15)3)23-9-5-8-19-23/h5-10,13H,11-12H2,1-4H3
• InChIKey: NQZFZNKHLFQOEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.249254
• LogD (pH = 7.4): 3.7954133
• Log P: 3.8095853
• 摩尔折射率: 96.3851 cm^3
• 极化性: 36.361546 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: 3.08
• LOG S: -3.19
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6