N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrazine-2-carboxamide

• ChemBase编号: 840244
• 分子式: C10H12N6OS
• 平均质量: 264.30688
• 单一同位素质量: 264.07933003
• SMILES: n1(c(nnc1)SCCNC(=O)c1nccnc1)C
• Canonical SMILES: O=C(c1cnccn1)NCCSc1nncn1C
• InChI: InChI=1S/C10H12N6OS/c1-16-7-14-15-10(16)18-5-4-13-9(17)8-6-11-2-3-12-8/h2-3,6-7H,4-5H2,1H3,(H,13,17)
• InChIKey: LEXXXJPJWHPDFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrazine-2-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrazine-2-carboxamide
• 别名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.514727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0028105
• LogD (pH = 7.4): -1.0026773
• Log P: -1.0026754
• 摩尔折射率: 69.9394 cm^3
• 极化性: 25.504122 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.37
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5