5-(3-cyclopropyl-1H-pyrazol-5-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 827711
• 分子式: C9H11N5
• 平均质量: 189.21714
• 单一同位素质量: 189.10144538
• SMILES: c1(c2nc(n[nH]2)C)cc(n[nH]1)C1CC1
• Canonical SMILES: Cc1n[nH]c(n1)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C9H11N5/c1-5-10-9(14-11-5)8-4-7(12-13-8)6-2-3-6/h4,6H,2-3H2,1H3,(H,12,13)(H,10,11,14)
• InChIKey: SZHAMNUFOWBRKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8097925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2973279
• LogD (pH = 7.4): 1.1615509
• Log P: 1.2996045
• 摩尔折射率: 64.2011 cm^3
• 极化性: 19.815683 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.32
• LOG S: -1.71
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 2