4-{3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyridin-2-yl}morpholine

• ChemBase编号: 498602
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)c1c(N2CCOCC2)nccc1
• Canonical SMILES: O1CCN(CC1)c1ncccc1c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-2-5-15(6-3-1)8-9-17-21-18(23-22-17)16-7-4-10-20-19(16)24-11-13-25-14-12-24/h1-7,10H,8-9,11-14H2,(H,21,22,23)
• InChIKey: WKDDZGIZFOWMBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.05215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4746523
• LogD (pH = 7.4): 3.6404843
• Log P: 3.7296894
• 摩尔折射率: 109.6281 cm^3
• 极化性: 37.216393 Å^3
• 极化表面积: 66.93 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.66
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5