3-(aminomethyl)-4-(5-chloro-2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 706407
• 分子式: C10H11ClN4O
• 平均质量: 238.67354
• 单一同位素质量: 238.06213867
• SMILES: n1(c(=O)[nH]nc1CN)c1cc(ccc1C)Cl
• Canonical SMILES: NCc1n[nH]c(=O)n1c1cc(Cl)ccc1C
• InChI: InChI=1S/C10H11ClN4O/c1-6-2-3-7(11)4-8(6)15-9(5-12)13-14-10(15)16/h2-4H,5,12H2,1H3,(H,14,16)
• InChIKey: VNKCQWURTQEVSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(aminomethyl)-4-(5-chloro-2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(aminomethyl)-4-(5-chloro-2-methylphenyl)-2H-1,2,4-triazol-3-one
• 别名: 5-(aminomethyl)-4-(5-chloro-2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.126631
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.45011967
• LogD (pH = 7.4): 1.1537919
• Log P: 1.3653338
• 摩尔折射率: 61.0456 cm^3
• 极化性: 23.379564 Å^3
• 极化表面积: 70.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.39
• 极化表面积: 76.7 Å^2
• 可自由旋转的化学键: 2