methyl 5-cyano-2-methyl-6-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyridine-3-carboxylate

• ChemBase编号: 738730
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(nc(c(cc1C#N)C(=O)OC)C)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C17H21N7O2/c1-13-15(17(25)26-2)9-14(10-18)16(21-13)23-6-3-22(4-7-23)5-8-24-12-19-11-20-24/h9,11-12H,3-8H2,1-2H3
• InChIKey: DLMSWBNMFXLZEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-2-methyl-6-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-2-methyl-6-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyridine-3-carboxylate
• 别名: methyl 5-cyano-2-methyl-6-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}nicotinate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.4739499
• LogD (pH = 7.4): 0.743061
• Log P: 0.83919895
• 摩尔折射率: 109.1982 cm^3
• 极化性: 35.933216 Å^3
• 极化表面积: 100.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.07
• 极化表面积: 100.17 Å^2
• 可自由旋转的化学键: 6