4-(5-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1H-pyrazol-3-yl)phenol

• ChemBase编号: 365015
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)O)N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C18H21N7O2/c26-15-3-1-14(2-4-15)16-11-17(22-21-16)18(27)24-8-5-23(6-9-24)7-10-25-13-19-12-20-25/h1-4,11-13,26H,5-10H2,(H,21,22)
• InChIKey: XFITZHGIPZXRNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• IUPAC传统名: 4-(5-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• 别名: 4-[5-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)-1H-pyrazol-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.134771
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2514645
• LogD (pH = 7.4): 0.57381475
• Log P: 0.61511457
• 摩尔折射率: 113.4564 cm^3
• 极化性: 38.821777 Å^3
• 极化表面积: 103.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.39
• LOG S: -1.42
• 极化表面积: 103.17 Å^2
• 可自由旋转的化学键: 5