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

• ChemBase编号: 488093
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: n1c(noc1CN(Cc1n[nH]c2c1cc(cc2)OC)C)c1cnccc1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C18H18N6O2/c1-24(10-16-14-8-13(25-2)5-6-15(14)21-22-16)11-17-20-18(23-26-17)12-4-3-7-19-9-12/h3-9H,10-11H2,1-2H3,(H,21,22)
• InChIKey: MUDSUIIBYSGOKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.078326
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5142758
• LogD (pH = 7.4): 2.0895069
• Log P: 2.1048803
• 摩尔折射率: 108.3667 cm^3
• 极化性: 38.28934 Å^3
• 极化表面积: 92.96 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: 7
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.13
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 6