5-methyl-3,5-bis(4-methylpent-3-en-1-yl)-4,5-dihydro-1H-pyrazole-1-carbaldehyde

• ChemBase编号: 180670
• 分子式: C17H28N2O
• 平均质量: 276.41702
• 单一同位素质量: 276.22016353
• SMILES: N1(N=C(CC1(CCC=C(C)C)C)CCC=C(C)C)C=O
• Canonical SMILES: O=CN1N=C(CC1(C)CCC=C(C)C)CCC=C(C)C
• InChI: InChI=1S/C17H28N2O/c1-14(2)8-6-10-16-12-17(5,19(13-20)18-16)11-7-9-15(3)4/h8-9,13H,6-7,10-12H2,1-5H3
• InChIKey: XCJIPKCPRKVCIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3,5-bis(4-methylpent-3-en-1-yl)-4,5-dihydro-1H-pyrazole-1-carbaldehyde
• IUPAC传统名: 5-methyl-3,5-bis(4-methylpent-3-en-1-yl)-4H-pyrazole-1-carbaldehyde

登记号

• PubChem SID: 164236580
• PubChem CID: 3602272

理论计算性质

• 极化性: 32.77698 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9931312
• LogD (pH = 7.4): 3.99331
• Log P: 3.9933121
• 摩尔折射率: 86.2754 cm^3

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds