N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 534140
• 分子式: C14H15N7O2
• 平均质量: 313.3146
• 单一同位素质量: 313.12872276
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCc1nc([nH]n1)N
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C14H15N7O2/c1-23-9-4-2-8(3-5-9)10-6-11(19-18-10)13(22)16-7-12-17-14(15)21-20-12/h2-6H,7H2,1H3,(H,16,22)(H,18,19)(H3,15,17,20,21)
• InChIKey: SPOQEJDAKXXTMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.333299
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.7686939
• LogD (pH = 7.4): 0.737859
• Log P: 0.78490835
• 摩尔折射率: 85.9839 cm^3
• 极化性: 31.959044 Å^3
• 极化表面积: 134.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.92
• LOG S: -2.01
• 极化表面积: 134.6 Å^2
• 可自由旋转的化学键: 5