5-hydroxy-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}pyrazine-2-carboxamide

• ChemBase编号: 645074
• 分子式: C12H16N6O2
• 平均质量: 276.29444
• 单一同位素质量: 276.13347378
• SMILES: n1(c(nnc1)CCNC(=O)c1ncc(nc1)O)C(C)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)NCCc1nncn1C(C)C
• InChI: InChI=1S/C12H16N6O2/c1-8(2)18-7-16-17-10(18)3-4-13-12(20)9-5-15-11(19)6-14-9/h5-8H,3-4H2,1-2H3,(H,13,20)(H,15,19)
• InChIKey: YYCHMHBSGZTRSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[2-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.712251
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7584301
• LogD (pH = 7.4): -0.76033235
• Log P: -0.7582505
• 摩尔折射率: 73.5158 cm^3
• 极化性: 26.742989 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.03
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5