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

• ChemBase编号: 519207
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(Cc1nonc1C)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C22H29N5O/c1-16-21(25-28-24-16)15-26(2)13-20-14-27(3)23-22(20)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h9-12,14,17H,4-8,13,15H2,1-3H3
• InChIKey: SOOSOXGODSJJKK-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)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9237666
• LogD (pH = 7.4): 3.9583578
• Log P: 4.016728
• 摩尔折射率: 123.5124 cm^3
• 极化性: 43.60965 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: 6
• 质子供体: 0
• Log P: 4.52
• LOG S: -4.42
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6