2-methoxy-3-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyrazine

• ChemBase编号: 832658
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n12c(nnc1CCCCC2)C1CCN(c2c(nccn2)OC)CC1
• Canonical SMILES: COc1nccnc1N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C17H24N6O/c1-24-17-16(18-8-9-19-17)22-11-6-13(7-12-22)15-21-20-14-5-3-2-4-10-23(14)15/h8-9,13H,2-7,10-12H2,1H3
• InChIKey: ZUDOYPSNYWJLFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyrazine
• IUPAC传统名: 2-methoxy-3-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyrazine
• 别名: 3-[1-(3-methoxy-2-pyrazinyl)-4-piperidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4518517
• LogD (pH = 7.4): 1.4538889
• Log P: 1.4539149
• 摩尔折射率: 94.1056 cm^3
• 极化性: 34.47394 Å^3
• 极化表面积: 68.96 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: 0
• Log P: 2.32
• LOG S: -3.58
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 3