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

• ChemBase编号: 698459
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(Cc1oncc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)Cc1ccno1
• InChI: InChI=1S/C22H28N4O/c1-25(16-21-12-13-23-27-21)14-20-15-26(2)24-22(20)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h8-13,15,17H,3-7,14,16H2,1-2H3
• InChIKey: NFSHGDRINJOBTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• IUPAC传统名: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• 别名: 1-[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]-N-(5-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5490623
• LogD (pH = 7.4): 4.1687503
• Log P: 4.499587
• 摩尔折射率: 120.392 cm^3
• 极化性: 42.73352 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: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.75
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6