1-[4-(1H-pyrazol-3-yl)benzoyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 715515
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H21N7O/c26-18(16-3-1-15(2-4-16)17-5-6-20-22-17)24-10-7-23(8-11-24)9-12-25-14-19-13-21-25/h1-6,13-14H,7-12H2,(H,20,22)
• InChIKey: BXQQGPRQXIQEMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-pyrazol-3-yl)benzoyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[4-(1H-pyrazol-3-yl)benzoyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[4-(1H-pyrazol-3-yl)benzoyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.759207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06607093
• LogD (pH = 7.4): 0.95911175
• Log P: 0.9986788
• 摩尔折射率: 111.598 cm^3
• 极化性: 38.20132 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.63
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5