[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 692317
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c(n(nc1)C)C1CC1)CN(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(Cc1cnn(c1C1CC1)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-22(12-16-11-20-23(2)19(16)15-8-9-15)13-17-10-18(21-24-17)14-6-4-3-5-7-14/h3-7,10-11,15H,8-9,12-13H2,1-2H3
• InChIKey: HNIFHBSFEOQUFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: [(5-cyclopropyl-1-methylpyrazol-4-yl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2560873
• LogD (pH = 7.4): 2.7747815
• Log P: 3.0079286
• 摩尔折射率: 106.5435 cm^3
• 极化性: 37.202885 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 2.31
• LOG S: -2.52
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6