2-ethoxy-3-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 397583
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2c(nccc2)OCC)CC1)C)Cn1nccc1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C20H25N7O2/c1-3-29-19-16(6-4-9-21-19)20(28)26-12-7-15(8-13-26)18-24-23-17(25(18)2)14-27-11-5-10-22-27/h4-6,9-11,15H,3,7-8,12-14H2,1-2H3
• InChIKey: FCADBEKFMPCZAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-3-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-ethoxy-3-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-ethoxy-3-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6098317
• LogD (pH = 7.4): 0.61017656
• Log P: 0.610181
• 摩尔折射率: 121.4458 cm^3
• 极化性: 40.60608 Å^3
• 极化表面积: 90.96 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: 0.76
• LOG S: -2.73
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 6