2-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-3-(piperidine-1-carbonyl)pyrazine

• ChemBase编号: 680068
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(n(nc(n1)C)c1ncccc1)c1c(C(=O)N2CCCCC2)nccn1
• Canonical SMILES: Cc1nn(c(n1)c1nccnc1C(=O)N1CCCCC1)c1ccccn1
• InChI: InChI=1S/C18H19N7O/c1-13-22-17(25(23-13)14-7-3-4-8-19-14)15-16(21-10-9-20-15)18(26)24-11-5-2-6-12-24/h3-4,7-10H,2,5-6,11-12H2,1H3
• InChIKey: SSDGUDGOQFVALE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6314945
• LogD (pH = 7.4): 1.6315334
• Log P: 1.6315339
• 摩尔折射率: 107.4324 cm^3
• 极化性: 36.551144 Å^3
• 极化表面积: 89.69 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: 6
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.18
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 3