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

• ChemBase编号: 426173
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: c1(n(nc(n1)C1CC1)c1c(cncc1)C)c1c(n[nH]c1)c1ccccc1
• Canonical SMILES: Cc1cnccc1n1nc(nc1c1c[nH]nc1c1ccccc1)C1CC1
• InChI: InChI=1S/C20H18N6/c1-13-11-21-10-9-17(13)26-20(23-19(25-26)15-7-8-15)16-12-22-24-18(16)14-5-3-2-4-6-14/h2-6,9-12,15H,7-8H2,1H3,(H,22,24)
• InChIKey: JQHNXJMORODALZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.854609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.230506
• LogD (pH = 7.4): 3.8071961
• Log P: 4.220519
• 摩尔折射率: 112.0549 cm^3
• 极化性: 40.19556 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 3.36
• LOG S: -4.57
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4