5-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyrazin-2-ol

• ChemBase编号: 773592
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)c2ncc(nc2)O)CC1
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C17H22N6O2/c24-15-11-18-13(10-19-15)17(25)22-8-5-12(6-9-22)16-21-20-14-4-2-1-3-7-23(14)16/h10-12H,1-9H2,(H,19,24)
• InChIKey: SOKBKXFOZPNSDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyrazin-2-ol
• IUPAC传统名: 5-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyrazin-2-ol
• 别名: 5-{[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1-piperidinyl]carbonyl}-2-pyrazinol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.696163
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28883204
• LogD (pH = 7.4): 0.2871977
• Log P: 0.28936222
• 摩尔折射率: 93.381 cm^3
• 极化性: 34.38475 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.53
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 2