3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1H-indazole

• ChemBase编号: 626489
• 分子式: C13H13N5
• 平均质量: 239.27582
• 单一同位素质量: 239.11709544
• SMILES: n1c(n[nH]c1Cc1n[nH]c2c1cccc2)C1CC1
• Canonical SMILES: c1ccc2c(c1)c(n[nH]2)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H13N5/c1-2-4-10-9(3-1)11(16-15-10)7-12-14-13(18-17-12)8-5-6-8/h1-4,8H,5-7H2,(H,15,16)(H,14,17,18)
• InChIKey: KFAVYARSLJBYGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.934895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6680663
• LogD (pH = 7.4): 2.656299
• Log P: 2.6684375
• 摩尔折射率: 69.7488 cm^3
• 极化性: 26.63503 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: 0.88
• LOG S: -1.7
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3