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

• ChemBase编号: 460466
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1c(cc(o1)CN(Cc1cc(Cn2nccc2)ccc1)C)C(C)C
• Canonical SMILES: CN(Cc1onc(c1)C(C)C)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H24N4O/c1-15(2)19-11-18(24-21-19)14-22(3)12-16-6-4-7-17(10-16)13-23-9-5-8-20-23/h4-11,15H,12-14H2,1-3H3
• InChIKey: PDNFRDZBUTXMKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}){[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: [(3-isopropyl-1,2-oxazol-5-yl)methyl](methyl){[3-(pyrazol-1-ylmethyl)phenyl]methyl}amine
• 别名: 1-(3-isopropylisoxazol-5-yl)-N-methyl-N-[3-(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): 1.4535565
• LogD (pH = 7.4): 3.0934455
• Log P: 3.4508877
• 摩尔折射率: 107.8417 cm^3
• 极化性: 36.555668 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