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

• ChemBase编号: 829522
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(Cc1nc(oc1)C(C)C)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccccc1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C18H22N4O/c1-13(2)18-20-16(12-23-18)11-22(3)10-15-9-19-21-17(15)14-7-5-4-6-8-14/h4-9,12-13H,10-11H2,1-3H3,(H,19,21)
• InChIKey: HLCMPWJQPULHEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.47544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1082084
• LogD (pH = 7.4): 3.2811623
• Log P: 3.3663256
• 摩尔折射率: 91.4942 cm^3
• 极化性: 36.169724 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: 2.69
• LOG S: -2.75
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6