methyl({[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 771603
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1(ncc(c1)CN(Cc1cc(no1)c1ccncc1)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1cnn(c1)c1cccc(c1)C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C21H21N5O/c1-16-4-3-5-19(10-16)26-14-17(12-23-26)13-25(2)15-20-11-21(24-27-20)18-6-8-22-9-7-18/h3-12,14H,13,15H2,1-2H3
• InChIKey: UPTLVCXLLDCOKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[1-(3-methylphenyl)pyrazol-4-yl]methyl}){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7033123
• LogD (pH = 7.4): 3.1530972
• Log P: 3.3383055
• 摩尔折射率: 106.543 cm^3
• 极化性: 41.887245 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: 2.28
• LOG S: -2.76
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6