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

• ChemBase编号: 644645
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN(CCc1ncccc1)C
• Canonical SMILES: COc1ccc(c(c1)CN(CCc1ccccn1)C)n1cccn1
• InChI: InChI=1S/C19H22N4O/c1-22(13-9-17-6-3-4-10-20-17)15-16-14-18(24-2)7-8-19(16)23-12-5-11-21-23/h3-8,10-12,14H,9,13,15H2,1-2H3
• InChIKey: SYQMMQHWPJYTDZ-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-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: N-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-N-methyl-2-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45122474
• LogD (pH = 7.4): 1.2168554
• Log P: 2.668075
• 摩尔折射率: 96.0585 cm^3
• 极化性: 37.45161 Å^3
• 极化表面积: 43.18 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: 2.4
• LOG S: -1.29
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7