2-({4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-5-methylpyrazine

• ChemBase编号: 566899
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n1nc(cn1Cc1ncc(nc1)C)c1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)c1nnn(c1)Cc1cnc(cn1)C
• InChI: InChI=1S/C19H19N7O/c1-14-9-21-17(10-20-14)12-26-13-18(23-24-26)15-4-5-19(27-2)16(8-15)11-25-7-3-6-22-25/h3-10,13H,11-12H2,1-2H3
• InChIKey: BHUXYKILEBBLPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-5-methylpyrazine
• IUPAC传统名: 2-({4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1,2,3-triazol-1-yl}methyl)-5-methylpyrazine
• 别名: 2-({4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5498027
• LogD (pH = 7.4): 1.5499363
• Log P: 1.549938
• 摩尔折射率: 122.4299 cm^3
• 极化性: 39.215626 Å^3
• 极化表面积: 83.54 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: 0
• Log P: 0.49
• LOG S: -2.25
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 6