4-(4-chlorophenyl)-3-[(methylamino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 692322
• 分子式: C10H11ClN4O
• 平均质量: 238.67354
• 单一同位素质量: 238.06213867
• SMILES: n1(c(=O)[nH]nc1CNC)c1ccc(cc1)Cl
• Canonical SMILES: CNCc1n[nH]c(=O)n1c1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClN4O/c1-12-6-9-13-14-10(16)15(9)8-4-2-7(11)3-5-8/h2-5,12H,6H2,1H3,(H,14,16)
• InChIKey: SXZZQGUGZDPVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-3-[(methylamino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(4-chlorophenyl)-5-[(methylamino)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(4-chlorophenyl)-5-[(methylamino)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.125461
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7814622
• LogD (pH = 7.4): 0.91148645
• Log P: 1.2060901
• 摩尔折射率: 60.779 cm^3
• 极化性: 23.453632 Å^3
• 极化表面积: 56.73 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: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.31
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3