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

• ChemBase编号: 557342
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: n1c(n[nH]c1Cc1n[nH]c2c1cccc2)C1COCC1
• Canonical SMILES: C1OCC(C1)c1n[nH]c(n1)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C14H15N5O/c1-2-4-11-10(3-1)12(17-16-11)7-13-15-14(19-18-13)9-5-6-20-8-9/h1-4,9H,5-8H2,(H,16,17)(H,15,18,19)
• InChIKey: KJGRCIBHLDSBTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.30084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9823413
• LogD (pH = 7.4): 1.9333191
• Log P: 1.9831928
• 摩尔折射率: 76.3453 cm^3
• 极化性: 29.165735 Å^3
• 极化表面积: 79.48 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: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -1.74
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 3