N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 538738
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: n1c(n[nH]c1CCNC(=O)c1c[nH]nc1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1)NCCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C14H14N6O/c21-14(11-8-16-17-9-11)15-7-6-12-18-13(20-19-12)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,15,21)(H,16,17)(H,18,19,20)
• InChIKey: OIYVCSWWOKZEOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.576121
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3959228
• LogD (pH = 7.4): 1.3684781
• Log P: 1.3963155
• 摩尔折射率: 90.6321 cm^3
• 极化性: 29.459713 Å^3
• 极化表面积: 99.35 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: 4
• 质子供体: 3
• Log P: 1.18
• LOG S: -2.27
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5