3-amino-N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 559671
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: c1(nc(n[nH]1)N)C(=O)N(Cc1c(n[nH]c1)c1ccccc1)C
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)N(Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C14H15N7O/c1-21(13(22)12-17-14(15)20-19-12)8-10-7-16-18-11(10)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,16,18)(H3,15,17,19,20)
• InChIKey: SLQWCIDYJQLWPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 5-amino-N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2H-1,2,4-triazole-3-carboxamide
• 别名: 3-amino-N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8466687
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1760203
• LogD (pH = 7.4): 1.0490643
• Log P: 1.1780404
• 摩尔折射率: 84.9791 cm^3
• 极化性: 31.266901 Å^3
• 极化表面积: 116.58 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: 3
• Log P: 0.19
• LOG S: -2.84
• 极化表面积: 116.58 Å^2
• 可自由旋转的化学键: 4