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

• ChemBase编号: 729533
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(nc(n[nH]1)C1CC1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O1CCN(CC1)C(c1[nH]nc(n1)C1CC1)c1cccnc1
• InChI: InChI=1S/C15H19N5O/c1-2-12(10-16-5-1)13(20-6-8-21-9-7-20)15-17-14(18-19-15)11-3-4-11/h1-2,5,10-11,13H,3-4,6-9H2,(H,17,18,19)
• InChIKey: IFSGRZBYAQZKTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5173426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3146659
• LogD (pH = 7.4): 1.0999237
• Log P: 1.3373271
• 摩尔折射率: 80.0883 cm^3
• 极化性: 30.36379 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: 0.02
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4