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

• ChemBase编号: 653752
• 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)Cc1ccccc1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O1CCN(CC1)C(c1[nH]nc(n1)Cc1ccccc1)c1cccnc1
• InChI: InChI=1S/C19H21N5O/c1-2-5-15(6-3-1)13-17-21-19(23-22-17)18(16-7-4-8-20-14-16)24-9-11-25-12-10-24/h1-8,14,18H,9-13H2,(H,21,22,23)
• InChIKey: VACOZOLYTCMJGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.801183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.406952
• LogD (pH = 7.4): 2.4115515
• Log P: 2.4282475
• 摩尔折射率: 97.411 cm^3
• 极化性: 36.992996 Å^3
• 极化表面积: 66.93 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -0.32
• 极化表面积: 66.93 Å^2