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

• ChemBase编号: 512063
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cc2ccccc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cc1ccccc1)Cn1cccn1
• InChI: InChI=1S/C21H26N6O/c1-2-27-19(16-26-12-6-11-22-26)23-24-21(27)18-9-13-25(14-10-18)20(28)15-17-7-4-3-5-8-17/h3-8,11-12,18H,2,9-10,13-16H2,1H3
• InChIKey: RYMDOMLDKCMYNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-phenylethanone
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(phenylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.370951
• LogD (pH = 7.4): 1.3712289
• Log P: 1.3712325
• 摩尔折射率: 120.8774 cm^3
• 极化性: 40.993736 Å^3
• 极化表面积: 68.84 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: 1.98
• LOG S: -3.65
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6