[(5-methoxy-1H-indazol-3-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 461565
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C19H19N5O2/c1-24(11-15-10-18(23-26-15)13-5-7-20-8-6-13)12-19-16-9-14(25-2)3-4-17(16)21-22-19/h3-10H,11-12H2,1-2H3,(H,21,22)
• InChIKey: UQHABZDTLYGENJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.07834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6121013
• LogD (pH = 7.4): 1.877338
• Log P: 1.9859279
• 摩尔折射率: 99.0962 cm^3
• 极化性: 39.853127 Å^3
• 极化表面积: 80.07 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: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.96
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 6