1-(5-chloropyridin-2-yl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

• ChemBase编号: 558913
• 分子式: C18H17ClN6O
• 平均质量: 368.82018
• 单一同位素质量: 368.11523687
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C18H17ClN6O/c19-13-5-6-16(20-11-13)24-7-9-25(10-8-24)18(26)15-4-2-1-3-14(15)17-21-12-22-23-17/h1-6,11-12H,7-10H2,(H,21,22,23)
• InChIKey: NSMHABCAXDTWSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• 别名: 1-(5-chloro-2-pyridinyl)-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 8.823517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.959472
• LogD (pH = 7.4): 2.9760928
• Log P: 2.9922943
• 摩尔折射率: 112.7124 cm^3
• 极化性: 37.728867 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 0.64
• LOG S: -2.44
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3