1-(5-methoxyfuran-2-carbonyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 728950
• 分子式: C17H21N7O3
• 平均质量: 371.39374
• 单一同位素质量: 371.17058757
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2oc(cc2)OC)CC1)C)Cn1ncnc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C17H21N7O3/c1-22-14(9-24-11-18-10-19-24)20-21-16(22)12-5-7-23(8-6-12)17(25)13-3-4-15(26-2)27-13/h3-4,10-12H,5-9H2,1-2H3
• InChIKey: FGRMFBVARQHKQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxyfuran-2-carbonyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(5-methoxyfuran-2-carbonyl)-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(5-methoxy-2-furoyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.660768
• LogD (pH = 7.4): -0.6603988
• Log P: -0.6603941
• 摩尔折射率: 109.3589 cm^3
• 极化性: 35.750134 Å^3
• 极化表面积: 104.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.3
• 极化表面积: 104.1 Å^2
• 可自由旋转的化学键: 5