3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(pent-2-yn-1-yl)piperidine

• ChemBase编号: 822837
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(CC#CCC)CCC1)C
• Canonical SMILES: CCC#CCN1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H26N6/c1-4-5-6-10-23-11-7-8-16(13-23)18-21-20-17(22(18)3)14-24-12-9-19-15(24)2/h9,12,16H,4,7-8,10-11,13-14H2,1-3H3
• InChIKey: UVMWTMLTXYENGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(pent-2-yn-1-yl)piperidine
• IUPAC传统名: 3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(pent-2-yn-1-yl)piperidine
• 别名: 3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-pent-2-yn-1-ylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8784939
• LogD (pH = 7.4): 0.6386039
• Log P: 1.4185903
• 摩尔折射率: 98.0525 cm^3
• 极化性: 35.99473 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.9
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6