2-(pyrrolidine-1-carbonyl)-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine

• ChemBase编号: 483872
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: N1(C(C(=O)N2CCCC2)CNCC1)C(=O)c1ccc(n2cnnc2)cc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1ccc(cc1)n1cnnc1)N1CCCC1
• InChI: InChI=1S/C18H22N6O2/c25-17(14-3-5-15(6-4-14)23-12-20-21-13-23)24-10-7-19-11-16(24)18(26)22-8-1-2-9-22/h3-6,12-13,16,19H,1-2,7-11H2
• InChIKey: DLRWTGMDUWKSQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidine-1-carbonyl)-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine
• IUPAC传统名: 2-(pyrrolidine-1-carbonyl)-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperazine
• 别名: 2-(1-pyrrolidinylcarbonyl)-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 16.839092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2974858
• LogD (pH = 7.4): -0.89207315
• Log P: -0.72583073
• 摩尔折射率: 108.8363 cm^3
• 极化性: 37.232983 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.35
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3