1-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 495845
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2nccc2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cn1cccn1)Cn1ccnc1C
• InChI: InChI=1S/C19H26N8O/c1-3-27-17(13-25-12-8-20-15(25)2)22-23-19(27)16-5-10-24(11-6-16)18(28)14-26-9-4-7-21-26/h4,7-9,12,16H,3,5-6,10-11,13-14H2,1-2H3
• InChIKey: LKJRSNGANVBPOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(pyrazol-1-yl)ethanone
• 别名: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(1H-pyrazol-1-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5654563
• LogD (pH = 7.4): -0.7825656
• Log P: -0.5602617
• 摩尔折射率: 117.9466 cm^3
• 极化性: 39.609795 Å^3
• 极化表面积: 86.66 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: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.35
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 6