2-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyrazine

• ChemBase编号: 327671
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: n1nc(cn1CC1CCN(c2nccnc2)CC1)C1CC1
• Canonical SMILES: c1cnc(cn1)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C15H20N6/c1-2-13(1)14-11-21(19-18-14)10-12-3-7-20(8-4-12)15-9-16-5-6-17-15/h5-6,9,11-13H,1-4,7-8,10H2
• InChIKey: DDYXPMLLHRNZOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyrazine
• 别名: 2-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4689188
• LogD (pH = 7.4): 1.4690347
• Log P: 1.4690362
• 摩尔折射率: 92.0764 cm^3
• 极化性: 30.170416 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.35
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4