{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[2-methoxy-1-(pyridin-2-yl)ethyl]methylamine

• ChemBase编号: 478028
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(ncc(c1)CN(C(c1ncccc1)COC)C)c1cc(c(cc1)C)C
• Canonical SMILES: COCC(c1ccccn1)N(Cc1cnn(c1)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C21H26N4O/c1-16-8-9-19(11-17(16)2)25-14-18(12-23-25)13-24(3)21(15-26-4)20-7-5-6-10-22-20/h5-12,14,21H,13,15H2,1-4H3
• InChIKey: ZLVAYMIFIXRHAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[2-methoxy-1-(pyridin-2-yl)ethyl]methylamine
• IUPAC传统名: {[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl}[2-methoxy-1-(pyridin-2-yl)ethyl]methylamine
• 别名: N-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-methoxy-N-methyl-1-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.938956
• LogD (pH = 7.4): 3.7491355
• Log P: 3.7805572
• 摩尔折射率: 105.7671 cm^3
• 极化性: 41.07627 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: 2.48
• LOG S: -1.56
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7