2-{4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 457594
• 分子式: C17H18N8O
• 平均质量: 350.37782
• 单一同位素质量: 350.16035724
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H18N8O/c26-16(15-4-2-14(3-5-15)12-25-13-20-21-22-25)23-8-10-24(11-9-23)17-18-6-1-7-19-17/h1-7,13H,8-12H2
• InChIKey: QPDJKSGBXOEOLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazin-1-yl}pyrimidine
• 别名: 2-{4-[4-(1H-tetrazol-1-ylmethyl)benzoyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.866573
• LogD (pH = 7.4): 0.86866593
• Log P: 0.8686927
• 摩尔折射率: 110.1779 cm^3
• 极化性: 35.211227 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.25
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4