{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine

• ChemBase编号: 816765
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c2c(CN(Cc3n(ccn3)C)C(C)C)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: CC(N(Cc1nccn1C)Cc1c[nH]nc1c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C20H23N5O/c1-14(2)25(13-19-21-8-9-24(19)3)12-16-11-22-23-20(16)18-10-15-6-4-5-7-17(15)26-18/h4-11,14H,12-13H2,1-3H3,(H,22,23)
• InChIKey: LDYPEGNDDLZMPI-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-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine
• IUPAC传统名: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(isopropyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-propanamine

理论计算性质

JChem

• Acid pKa: 12.6209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3577768
• LogD (pH = 7.4): 2.7728765
• Log P: 3.0072553
• 摩尔折射率: 102.7294 cm^3
• 极化性: 41.43055 Å^3
• 极化表面积: 62.88 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: 3.43
• LOG S: -3.67
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 6