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

• ChemBase编号: 412933
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: c1(n(c(nn1)C1CCN(Cc2cnc(cc2)OCC)CC1)C)Cn1ncnc1
• Canonical SMILES: CCOc1ccc(cn1)CN1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C19H26N8O/c1-3-28-18-5-4-15(10-21-18)11-26-8-6-16(7-9-26)19-24-23-17(25(19)2)12-27-14-20-13-22-27/h4-5,10,13-14,16H,3,6-9,11-12H2,1-2H3
• InChIKey: CQIHDIKOKXABDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.8055749
• LogD (pH = 7.4): -0.054646477
• Log P: 0.56706566
• 摩尔折射率: 120.2908 cm^3
• 极化性: 40.152996 Å^3
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.3
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 7