3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 669358
• 分子式: C17H20ClN5O3
• 平均质量: 377.8254
• 单一同位素质量: 377.12546721
• SMILES: n1c(n[nH]c1CCC(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1)Cl
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C17H20ClN5O3/c1-26-13-4-2-12(3-5-13)16(25)23-10-8-22(9-11-23)15(24)7-6-14-19-17(18)21-20-14/h2-5H,6-11H2,1H3,(H,19,20,21)
• InChIKey: JUGOJDJRFWMJPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-(4-methoxybenzoyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.375558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8577501
• LogD (pH = 7.4): 0.81576395
• Log P: 0.8583146
• 摩尔折射率: 98.8227 cm^3
• 极化性: 36.689552 Å^3
• 极化表面积: 91.42 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: 0.88
• LOG S: -2.71
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5