2-{5-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 519292
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(n(nc(n1)C1CC1)c1c(cncc1)C)c1cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)c1nc(nn1c1ccncc1C)C1CC1
• InChI: InChI=1S/C20H18N6O/c1-12-11-21-9-8-17(12)26-20(22-19(25-26)13-6-7-13)16-10-15(23-24-16)14-4-2-3-5-18(14)27/h2-5,8-11,13,27H,6-7H2,1H3,(H,23,24)
• InChIKey: PPIFFYPCJRWJEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 2-{5-[5-cyclopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-1H-pyrazol-3-yl}phenol
• 别名: 2-{5-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.016393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8274965
• LogD (pH = 7.4): 3.4014933
• Log P: 3.6155243
• 摩尔折射率: 113.9133 cm^3
• 极化性: 40.75989 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 2
• Log P: 3.18
• LOG S: -3.95
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4