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

• ChemBase编号: 618687
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O1CCN(CC1)C(c1[nH]nc(n1)CCc1ccccc1)c1cccnc1
• InChI: InChI=1S/C20H23N5O/c1-2-5-16(6-3-1)8-9-18-22-20(24-23-18)19(17-7-4-10-21-15-17)25-11-13-26-14-12-25/h1-7,10,15,19H,8-9,11-14H2,(H,22,23,24)
• InChIKey: KQDCZQBJXZDQDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.53
• LOG S: -0.75
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.8262622
• LogD (pH = 7.4): 2.740351
• Log P: 2.8484867
• 摩尔折射率: 102.012 cm^3
• 极化性: 38.761024 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.933966
• 质子受体: 5
• 质子供体: 1