2-{4-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 582101
• 分子式: C19H18N8O
• 平均质量: 374.39922
• 单一同位素质量: 374.16035724
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CCN(c3c(C#N)cccn3)CC2)cc1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C19H18N8O/c1-25-23-17(22-24-25)14-4-6-15(7-5-14)19(28)27-11-9-26(10-12-27)18-16(13-20)3-2-8-21-18/h2-8H,9-12H2,1H3
• InChIKey: XZJQLHSIABXQJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5059888
• LogD (pH = 7.4): 2.5068655
• Log P: 2.5068767
• 摩尔折射率: 127.9348 cm^3
• 极化性: 38.58202 Å^3
• 极化表面积: 103.83 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: 6
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.77
• 极化表面积: 103.83 Å^2
• 可自由旋转的化学键: 3