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

• ChemBase编号: 367134
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1c(cc(o1)C(C)C)CN(Cc1ccc(Cn2nccc2)cc1)C
• Canonical SMILES: CN(Cc1noc(c1)C(C)C)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C19H24N4O/c1-15(2)19-11-18(21-24-19)14-22(3)12-16-5-7-17(8-6-16)13-23-10-4-9-20-23/h4-11,15H,12-14H2,1-3H3
• InChIKey: GCYOQXDZDDMRTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9666128
• LogD (pH = 7.4): 3.2185934
• Log P: 3.3245227
• 摩尔折射率: 107.7944 cm^3
• 极化性: 36.557796 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.79
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7