3-fluoro-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-4-carboxamide

• ChemBase编号: 506845
• 分子式: C14H17FN6O
• 平均质量: 304.3227832
• 单一同位素质量: 304.14478741
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1c(F)cncc1)C
• Canonical SMILES: CC(c1nnc2n1CCNCC2)NC(=O)c1ccncc1F
• InChI: InChI=1S/C14H17FN6O/c1-9(18-14(22)10-2-4-17-8-11(10)15)13-20-19-12-3-5-16-6-7-21(12)13/h2,4,8-9,16H,3,5-7H2,1H3,(H,18,22)
• InChIKey: UYMSGWXGCWUTBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-4-carboxamide
• IUPAC传统名: 3-fluoro-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-4-carboxamide
• 别名: 3-fluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 12.476344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8484597
• LogD (pH = 7.4): -2.3633962
• Log P: -0.81924707
• 摩尔折射率: 79.8992 cm^3
• 极化性: 29.245253 Å^3
• 极化表面积: 84.73 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: 2
• Log P: -1.37
• LOG S: -1.56
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3