{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 589644
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1c(n2nccc2)ccc(c1)OC)C
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1nncn1C(C)C)C)n1cccn1
• InChI: InChI=1S/C18H24N6O/c1-14(2)23-13-19-21-18(23)12-22(3)11-15-10-16(25-4)6-7-17(15)24-9-5-8-20-24/h5-10,13-14H,11-12H2,1-4H3
• InChIKey: RUELLUJHGGFIPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl]({[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl})methylamine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7305195
• LogD (pH = 7.4): 1.5282662
• Log P: 1.5585668
• 摩尔折射率: 100.6003 cm^3
• 极化性: 37.938564 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.51
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7