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

• ChemBase编号: 368077
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nnn(c1)CC1OCCNC1)c1c(n2nccc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)c1nnn(c1)CC1CNCCO1)n1cccn1
• InChI: InChI=1S/C17H20N6O2/c1-24-13-3-4-17(23-7-2-5-19-23)15(9-13)16-12-22(21-20-16)11-14-10-18-6-8-25-14/h2-5,7,9,12,14,18H,6,8,10-11H2,1H3
• InChIKey: OAVFEVSZJABUCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3198359
• LogD (pH = 7.4): 0.3647001
• Log P: 1.4583162
• 摩尔折射率: 104.3766 cm^3
• 极化性: 37.426537 Å^3
• 极化表面积: 79.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.1
• 极化表面积: 79.02 Å^2
• 可自由旋转的化学键: 5