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

• ChemBase编号: 340471
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(nnn(c1)CCN(C(=O)c1ncc(nc1)C)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(C(=O)c1ncc(nc1)C)CCn1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C17H23N7O2/c1-13-10-19-14(11-18-13)16(25)22(2)8-9-24-12-15(20-21-24)17(26)23-6-4-3-5-7-23/h10-12H,3-9H2,1-2H3
• InChIKey: YHSCFABCZPEOII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-{2-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}pyrazine-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-{2-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}pyrazine-2-carboxamide
• 别名: N,5-dimethyl-N-{2-[4-(piperidin-1-ylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.26397374
• LogD (pH = 7.4): -0.26397216
• Log P: -0.26397213
• 摩尔折射率: 106.8267 cm^3
• 极化性: 35.602272 Å^3
• 极化表面积: 97.11 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: 0
• Log P: -1.74
• LOG S: -1.63
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5