3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1H-indazole

• ChemBase编号: 695440
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C16H19N7O/c24-16(15-13-3-1-2-4-14(13)19-20-15)22-8-5-21(6-9-22)7-10-23-12-17-11-18-23/h1-4,11-12H,5-10H2,(H,19,20)
• InChIKey: OAPQATDWGFABLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1H-indazole
• IUPAC传统名: 3-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1H-indazole
• 别名: 3-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.19619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5649589
• LogD (pH = 7.4): 0.32981074
• Log P: 0.37033132
• 摩尔折射率: 102.7895 cm^3
• 极化性: 34.77474 Å^3
• 极化表面积: 82.94 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: 1
• Log P: -1.02
• LOG S: -2.01
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4