[(3,5-dimethyl-1H-pyrazol-4-yl)methyl][(2,5-dimethylfuran-3-yl)methyl]methylamine

• ChemBase编号: 519817
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: c1(c([nH]nc1C)C)CN(Cc1c(oc(c1)C)C)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)Cc1cc(oc1C)C
• InChI: InChI=1S/C14H21N3O/c1-9-6-13(12(4)18-9)7-17(5)8-14-10(2)15-16-11(14)3/h6H,7-8H2,1-5H3,(H,15,16)
• InChIKey: XAQBWPXHDLEGHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl][(2,5-dimethylfuran-3-yl)methyl]methylamine
• IUPAC传统名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl][(2,5-dimethylfuran-3-yl)methyl]methylamine
• 别名: 1-(2,5-dimethyl-3-furyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.047305
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.3587014
• LogD (pH = 7.4): 1.3442141
• Log P: 1.8135993
• 摩尔折射率: 75.4547 cm^3
• 极化性: 27.69134 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.19
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4