N-(2-{7-[2-(pyridin-2-ylsulfanyl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide

• ChemBase编号: 789994
• 分子式: C22H30N6O2S
• 平均质量: 442.5776
• 单一同位素质量: 442.21509523
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(C(=O)CSc1ncccc1)CC2
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)C(=O)CSc1ccccn1
• InChI: InChI=1S/C22H30N6O2S/c29-21(16-31-20-8-4-5-11-23-20)27-13-10-19-26-25-18(28(19)15-14-27)9-12-24-22(30)17-6-2-1-3-7-17/h4-5,8,11,17H,1-3,6-7,9-10,12-16H2,(H,24,30)
• InChIKey: VLZCROKTXMTUGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[2-(pyridin-2-ylsulfanyl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide
• IUPAC传统名: N-(2-{7-[2-(pyridin-2-ylsulfanyl)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide
• 别名: N-(2-{7-[2-(2-pyridinylthio)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.412494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1585553
• LogD (pH = 7.4): 1.1614481
• Log P: 1.1614852
• 摩尔折射率: 122.7048 cm^3
• 极化性: 46.624744 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.11
• LOG S: -5.08
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7