2-(adamantan-1-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide

• ChemBase编号: 345325
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n12c(nnc1CCCC2)CNC(=O)CC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C19H28N4O/c24-18(20-12-17-22-21-16-3-1-2-4-23(16)17)11-19-8-13-5-14(9-19)7-15(6-13)10-19/h13-15H,1-12H2,(H,20,24)
• InChIKey: CXXTVYQZOYKQJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• 别名: 2-(1-adamantyl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.620334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4657915
• LogD (pH = 7.4): 1.4661694
• Log P: 1.4661744
• 摩尔折射率: 93.6007 cm^3
• 极化性: 35.709126 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.62
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4