6-{4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 622614
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: n1(c2cc(C(=O)N3CCN(c4ncc(C#N)cc4)CC3)ccc2)cnnc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C19H17N7O/c20-11-15-4-5-18(21-12-15)24-6-8-25(9-7-24)19(27)16-2-1-3-17(10-16)26-13-22-23-14-26/h1-5,10,12-14H,6-9H2
• InChIKey: BUTSEGLNHQARMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-{4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0444967
• LogD (pH = 7.4): 1.0450649
• Log P: 1.0450722
• 摩尔折射率: 113.5212 cm^3
• 极化性: 37.67788 Å^3
• 极化表面积: 90.94 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: 0
• Log P: 0.04
• LOG S: -3.43
• 极化表面积: 90.94 Å^2
• 可自由旋转的化学键: 3