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

• ChemBase编号: 420546
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(n(nc1c1cc(c2n(ncc2)C)ccc1)C)N1CCOCC1
• Canonical SMILES: Cn1nc(nc1N1CCOCC1)c1cccc(c1)c1ccnn1C
• InChI: InChI=1S/C17H20N6O/c1-21-15(6-7-18-21)13-4-3-5-14(12-13)16-19-17(22(2)20-16)23-8-10-24-11-9-23/h3-7,12H,8-11H2,1-2H3
• InChIKey: ZBMGAKRVIFSGJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-methyl-3-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-1H-1,2,4-triazol-5-yl}morpholine
• IUPAC传统名: 4-{2-methyl-5-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-yl}morpholine
• 别名: 4-{1-methyl-3-[3-(1-methyl-1H-pyrazol-5-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): 2.5012329
• LogD (pH = 7.4): 2.5014327
• Log P: 2.5014353
• 摩尔折射率: 126.4401 cm^3
• 极化性: 36.260693 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: 0.7
• LOG S: -2.16
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 3