{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 608721
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN(CCc1cn(nc1)C)C
• Canonical SMILES: COc1ccc(c(c1)CN(CCc1cnn(c1)C)C)n1cccn1
• InChI: InChI=1S/C18H23N5O/c1-21(10-7-15-12-20-22(2)13-15)14-16-11-17(24-3)5-6-18(16)23-9-4-8-19-23/h4-6,8-9,11-13H,7,10,14H2,1-3H3
• InChIKey: KSYZHAJHSXJZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}(methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9279477
• LogD (pH = 7.4): 0.6552944
• Log P: 2.2837842
• 摩尔折射率: 107.6966 cm^3
• 极化性: 36.899155 Å^3
• 极化表面积: 48.11 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.14
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7