N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase编号: 746866
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCCNc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C16H22N6O/c1-12-6-7-17-13(11-12)18-8-9-19-16(23)15-21-20-14-5-3-2-4-10-22(14)15/h6-7,11H,2-5,8-10H2,1H3,(H,17,18)(H,19,23)
• InChIKey: YORZSYPFKVLTRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC传统名: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• 别名: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.798184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3831637
• LogD (pH = 7.4): 0.679762
• Log P: 0.973772
• 摩尔折射率: 91.5966 cm^3
• 极化性: 32.739178 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.69
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5