{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(quinoxalin-5-ylmethyl)amine

• ChemBase编号: 854708
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1(ncc(c1)CN(Cc1c2nccnc2ccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1cccc2c1nccn2)C
• InChI: InChI=1S/C21H21N5O/c1-25(15-17-5-3-8-20-21(17)23-10-9-22-20)13-16-12-24-26(14-16)18-6-4-7-19(11-18)27-2/h3-12,14H,13,15H2,1-2H3
• InChIKey: VQBVEMIGTIKMBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(quinoxalin-5-ylmethyl)amine
• IUPAC传统名: {[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)(quinoxalin-5-ylmethyl)amine
• 别名: 1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(5-quinoxalinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46385747
• LogD (pH = 7.4): 2.2231984
• Log P: 2.8930955
• 摩尔折射率: 105.4306 cm^3
• 极化性: 42.34488 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.9
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6