2-{3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 564349
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1nc(cn1CC1CN(C(=O)c2nccnc2)CCC1)C1CCCC1
• Canonical SMILES: O=C(c1cnccn1)N1CCCC(C1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C18H24N6O/c25-18(16-10-19-7-8-20-16)23-9-3-4-14(11-23)12-24-13-17(21-22-24)15-5-1-2-6-15/h7-8,10,13-15H,1-6,9,11-12H2
• InChIKey: UYWYMITXZBKZKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3810674
• LogD (pH = 7.4): 1.3810716
• Log P: 1.3810716
• 摩尔折射率: 104.9373 cm^3
• 极化性: 35.64888 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 0.83
• LOG S: -2.4
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4