{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}(methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 482623
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(Cc1c(C)cc(cc1n1cccn1)C)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C22H23N5O/c1-16-10-17(2)20(22(11-16)27-9-5-8-24-27)15-26(3)14-19-12-21(25-28-19)18-6-4-7-23-13-18/h4-13H,14-15H2,1-3H3
• InChIKey: KQUQTSBRZFOEDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}(methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: {[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}(methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2170454
• LogD (pH = 7.4): 3.0066006
• Log P: 3.8517268
• 摩尔折射率: 111.5842 cm^3
• 极化性: 43.65638 Å^3
• 极化表面积: 59.98 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: 2.84
• LOG S: -3.34
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6