4-{4-ethyl-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: 657066
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1(c(nnc1C1CCN(CC1)CC#CCC)Cn1c(ncc1)C)CC
• Canonical SMILES: CCC#CCN1CCC(CC1)c1nnc(n1CC)Cn1ccnc1C
• InChI: InChI=1S/C19H28N6/c1-4-6-7-11-23-12-8-17(9-13-23)19-22-21-18(25(19)5-2)15-24-14-10-20-16(24)3/h10,14,17H,4-5,8-9,11-13,15H2,1-3H3
• InChIKey: WAOUPTPVERPYIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-ethyl-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: 4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(pent-2-yn-1-yl)piperidine
• 别名: 4-{4-ethyl-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): -1.7253652
• LogD (pH = 7.4): 0.80196476
• Log P: 1.6194909
• 摩尔折射率: 102.9551 cm^3
• 极化性: 37.83577 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.33
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7