1-(3-{3-[(methylamino)methyl]-4H-1,2,4-triazol-4-yl}phenyl)ethan-1-one

• ChemBase编号: 548837
• 分子式: C12H14N4O
• 平均质量: 230.26576
• 单一同位素质量: 230.11676109
• SMILES: n1(c(nnc1)CNC)c1cc(C(=O)C)ccc1
• Canonical SMILES: CNCc1nncn1c1cccc(c1)C(=O)C
• InChI: InChI=1S/C12H14N4O/c1-9(17)10-4-3-5-11(6-10)16-8-14-15-12(16)7-13-2/h3-6,8,13H,7H2,1-2H3
• InChIKey: LGRKGRVFTJFOTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[(methylamino)methyl]-4H-1,2,4-triazol-4-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{3-[(methylamino)methyl]-1,2,4-triazol-4-yl}phenyl)ethanone
• 别名: 1-(3-{3-[(methylamino)methyl]-4H-1,2,4-triazol-4-yl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.077217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1503162
• LogD (pH = 7.4): -0.475537
• Log P: -0.034878552
• 摩尔折射率: 77.2004 cm^3
• 极化性: 25.474304 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: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -0.32
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4