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

• ChemBase编号: 667062
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN(Cc1cn(nc1)C)C
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1cnn(c1)C)C)n1cccn1
• InChI: InChI=1S/C17H21N5O/c1-20(11-14-10-19-21(2)12-14)13-15-9-16(23-3)5-6-17(15)22-8-4-7-18-22/h4-10,12H,11,13H2,1-3H3
• InChIKey: ZXYBBZXKSDSCLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23971328
• LogD (pH = 7.4): 1.480619
• Log P: 1.995123
• 摩尔折射率: 102.9416 cm^3
• 极化性: 35.131145 Å^3
• 极化表面积: 48.11 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: 1.61
• LOG S: -1.84
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 6