3-cyclopropyl-5-[3-(1H-pyrazol-4-yl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 485233
• 分子式: C14H13N5
• 平均质量: 251.28652
• 单一同位素质量: 251.11709544
• SMILES: n1c(n[nH]c1c1cc(c2c[nH]nc2)ccc1)C1CC1
• Canonical SMILES: c1cc(cc(c1)c1c[nH]nc1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C14H13N5/c1-2-10(12-7-15-16-8-12)6-11(3-1)14-17-13(18-19-14)9-4-5-9/h1-3,6-9H,4-5H2,(H,15,16)(H,17,18,19)
• InChIKey: IDFNYHKOFWYGDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.276936
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.879342
• LogD (pH = 7.4): 2.8276823
• Log P: 2.8802035
• 摩尔折射率: 84.8683 cm^3
• 极化性: 29.016283 Å^3
• 极化表面积: 70.25 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: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.53
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3