3-{4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrazine-2-carbonitrile

• ChemBase编号: 533315
• 分子式: C16H15N7S
• 平均质量: 337.4022
• 单一同位素质量: 337.11096452
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: N#Cc1nccnc1N1CCC(CC1)n1nnc(c1)c1cscc1
• InChI: InChI=1S/C16H15N7S/c17-9-14-16(19-5-4-18-14)22-6-1-13(2-7-22)23-10-15(20-21-23)12-3-8-24-11-12/h3-5,8,10-11,13H,1-2,6-7H2
• InChIKey: HAUXVSADJVOOSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyrazine-2-carbonitrile
• 别名: 3-{4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}-2-pyrazinecarbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1527324
• LogD (pH = 7.4): 2.152733
• Log P: 2.152733
• 摩尔折射率: 102.4873 cm^3
• 极化性: 35.0667 Å^3
• 极化表面积: 83.52 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: 1.43
• LOG S: -3.15
• 极化表面积: 83.52 Å^2
• 可自由旋转的化学键: 3