2-(3-methyl-1H-pyrazol-1-yl)-1-[4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 411404
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1n(cc(n1)c1ccccc1)C1CCN(C(=O)Cn2nc(cc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccccc1)Cn1ccc(n1)C
• InChI: InChI=1S/C19H22N6O/c1-15-7-12-24(21-15)14-19(26)23-10-8-17(9-11-23)25-13-18(20-22-25)16-5-3-2-4-6-16/h2-7,12-13,17H,8-11,14H2,1H3
• InChIKey: VETRLWCSLQHDAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)-1-[4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-methylpyrazol-1-yl)-1-[4-(4-phenyl-1,2,3-triazol-1-yl)piperidin-1-yl]ethanone
• 别名: 1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5399246
• LogD (pH = 7.4): 1.5408001
• Log P: 1.5408113
• 摩尔折射率: 120.7987 cm^3
• 极化性: 38.744804 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.8
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4