2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine

• ChemBase编号: 541216
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: n1(c(nnc1C1CCN(c2nccnc2)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCCCC1)C1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C18H27N7/c1-23-17(14-24-9-3-2-4-10-24)21-22-18(23)15-5-11-25(12-6-15)16-13-19-7-8-20-16/h7-8,13,15H,2-6,9-12,14H2,1H3
• InChIKey: XQBRZQWXLVQWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine
• 别名: 2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine

理论计算性质

JChem

• 摩尔折射率: 100.8026 cm^3
• 极化性: 37.214836 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.82641566
• LogD (pH = 7.4): 0.5088713
• Log P: 0.64285296

Provided by Chembridge

• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.9