2-(pyridin-2-ylsulfanyl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 733729
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)CSc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)CSc1ccccn1
• InChI: InChI=1S/C19H25N5OS/c25-18(14-26-17-7-3-4-10-20-17)23-12-8-15(9-13-23)19-22-21-16-6-2-1-5-11-24(16)19/h3-4,7,10,15H,1-2,5-6,8-9,11-14H2
• InChIKey: MCJLTUPDVZBBCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-ylsulfanyl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(pyridin-2-ylsulfanyl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethanone
• 别名: 3-{1-[(2-pyridinylthio)acetyl]-4-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• Acid pKa: 18.791368
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.558683
• LogD (pH = 7.4): 1.561991
• Log P: 1.5620333
• 摩尔折射率: 105.6639 cm^3
• 极化性: 39.718426 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.48
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4