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

• ChemBase编号: 840881
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1c(n(nc1c1ccc(n2nccc2)cc1)C)N1CCOCC1
• Canonical SMILES: Cn1nc(nc1N1CCOCC1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H18N6O/c1-20-16(21-9-11-23-12-10-21)18-15(19-20)13-3-5-14(6-4-13)22-8-2-7-17-22/h2-8H,9-12H2,1H3
• InChIKey: ITUQUSKNPFPTLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6202805
• LogD (pH = 7.4): 2.6204274
• Log P: 2.6204293
• 摩尔折射率: 110.8847 cm^3
• 极化性: 33.822826 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.1
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 3