{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 826085
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN(Cc1ncccc1C)C)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN(Cc1ncccc1C)C
• InChI: InChI=1S/C20H24N4O/c1-16-6-4-9-21-19(16)15-23(2)13-17-7-8-20(25-3)18(12-17)14-24-11-5-10-22-24/h4-12H,13-15H2,1-3H3
• InChIKey: CTOLZDIZXJUQKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: {[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine
• 别名: 1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-N-methyl-N-[(3-methylpyridin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2710925
• LogD (pH = 7.4): 2.7821994
• Log P: 3.0109985
• 摩尔折射率: 111.5546 cm^3
• 极化性: 38.52364 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: 2.29
• LOG S: -1.3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7