[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine

• ChemBase编号: 399698
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1oc(cc1)C1OCCCC1)C
• Canonical SMILES: CN(Cc1ccc(o1)C1CCCCO1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H27N3O2/c1-13-16(14(2)20-19-13)9-10-21(3)12-15-7-8-18(23-15)17-6-4-5-11-22-17/h7-8,17H,4-6,9-12H2,1-3H3,(H,19,20)
• InChIKey: BLALFQKWWRWGGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 16.278564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5135608
• LogD (pH = 7.4): 1.2452185
• Log P: 2.32905
• 摩尔折射率: 93.0446 cm^3
• 极化性: 35.095978 Å^3
• 极化表面积: 54.29 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: 1
• Log P: 2.79
• LOG S: -2.89
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 6