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

• ChemBase编号: 825767
• 分子式: C17H22FN5O
• 平均质量: 331.3878832
• 单一同位素质量: 331.18083857
• SMILES: n12c(nnc1CCCC2)CNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCc1nnc2n1CCCC2)C
• InChI: InChI=1S/C17H22FN5O/c1-22(2)16(12-6-5-7-13(18)10-12)17(24)19-11-15-21-20-14-8-3-4-9-23(14)15/h5-7,10,16H,3-4,8-9,11H2,1-2H3,(H,19,24)
• InChIKey: HANRSRURXKXZLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-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: 12.236625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5174763
• LogD (pH = 7.4): 0.780573
• Log P: 0.9010479
• 摩尔折射率: 91.3102 cm^3
• 极化性: 33.96186 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.46
• LOG S: -2.86
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5