4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 711526
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c1(nc(n[nH]1)N)C(=O)N1CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(=O)c1[nH]nc(n1)N
• InChI: InChI=1S/C15H18N6O2/c1-10-3-2-4-11(7-10)8-20-5-6-21(9-12(20)22)14(23)13-17-15(16)19-18-13/h2-4,7H,5-6,8-9H2,1H3,(H3,16,17,18,19)
• InChIKey: NAYJXOXTBKDBNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(5-amino-2H-1,2,4-triazole-3-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(3-amino-1H-1,2,4-triazol-5-yl)carbonyl]-1-(3-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 7.8072834
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29898328
• LogD (pH = 7.4): 0.161728
• Log P: 0.30106995
• 摩尔折射率: 87.2999 cm^3
• 极化性: 31.342089 Å^3
• 极化表面积: 108.21 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: 4
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.22
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 3