2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-3-(piperidine-1-carbonyl)pyrazine

• ChemBase编号: 719106
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(nc(n[nH]1)C1CC1)c1c(C(=O)N2CCCCC2)nccn1
• Canonical SMILES: O=C(c1nccnc1c1[nH]nc(n1)C1CC1)N1CCCCC1
• InChI: InChI=1S/C15H18N6O/c22-15(21-8-2-1-3-9-21)12-11(16-6-7-17-12)14-18-13(19-20-14)10-4-5-10/h6-7,10H,1-5,8-9H2,(H,18,19,20)
• InChIKey: TWBSWNQLHVYEHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-3-(piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-3-(piperidine-1-carbonyl)pyrazine
• 别名: 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-3-(piperidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• Acid pKa: 7.9256477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2653786
• LogD (pH = 7.4): 1.1572795
• Log P: 1.2669601
• 摩尔折射率: 92.0007 cm^3
• 极化性: 30.813158 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.37
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3