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

• ChemBase编号: 735203
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cn2cnnc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cn1cnnc1)Cn1cccn1
• InChI: InChI=1S/C17H23N9O/c1-2-26-15(10-25-7-3-6-20-25)21-22-17(26)14-4-8-24(9-5-14)16(27)11-23-12-18-19-13-23/h3,6-7,12-14H,2,4-5,8-11H2,1H3
• InChIKey: JUBUSFZIDWMCAR-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-(4H-1,2,4-triazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(1,2,4-triazol-4-yl)ethanone
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4H-1,2,4-triazol-4-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6442988
• LogD (pH = 7.4): -1.6437846
• Log P: -1.6437781
• 摩尔折射率: 113.7221 cm^3
• 极化性: 37.005226 Å^3
• 极化表面积: 99.55 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: 6
• 质子供体: 0
• Log P: -0.67
• LOG S: -2.63
• 极化表面积: 99.55 Å^2
• 可自由旋转的化学键: 6