{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 313870
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1(ncc(c1)CN(Cc1cnccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1cccnc1)C
• InChI: InChI=1S/C18H20N4O/c1-21(12-15-5-4-8-19-10-15)13-16-11-20-22(14-16)17-6-3-7-18(9-17)23-2/h3-11,14H,12-13H2,1-2H3
• InChIKey: UFUIJTMXWYHXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.56440103
• LogD (pH = 7.4): 2.101889
• Log P: 2.3495905
• 摩尔折射率: 91.8813 cm^3
• 极化性: 35.684513 Å^3
• 极化表面积: 43.18 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: 1.87
• LOG S: -0.74
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6