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

• ChemBase编号: 427492
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(n(nc1C)CC)C)CNCc1c(c2oc3c(c2)cccc3)n[nH]c1
• Canonical SMILES: CCn1nc(c(c1C)CNCc1c[nH]nc1c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C20H23N5O/c1-4-25-14(3)17(13(2)24-25)12-21-10-16-11-22-23-20(16)19-9-15-7-5-6-8-18(15)26-19/h5-9,11,21H,4,10,12H2,1-3H3,(H,22,23)
• InChIKey: XIHCVFXMPGEIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amine
• 别名: 1-[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 12.623606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.022625277
• LogD (pH = 7.4): 1.6486187
• Log P: 2.7880514
• 摩尔折射率: 114.482 cm^3
• 极化性: 41.2575 Å^3
• 极化表面积: 71.67 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: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -4.47
• 极化表面积: 71.67 Å^2
• 可自由旋转的化学键: 5