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

• ChemBase编号: 561562
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1(ncc(c1)CN(Cc1oc(c(c1)C)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1oc(c(c1)C)C)C
• InChI: InChI=1S/C19H23N3O2/c1-14-8-19(24-15(14)2)13-21(3)11-16-10-20-22(12-16)17-6-5-7-18(9-17)23-4/h5-10,12H,11,13H2,1-4H3
• InChIKey: QVACFANDDHMIQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5056804
• LogD (pH = 7.4): 3.0695367
• Log P: 3.3404922
• 摩尔折射率: 96.62 cm^3
• 极化性: 36.9601 Å^3
• 极化表面积: 43.43 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: 0
• Log P: 3.44
• LOG S: -3.5
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 6