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

• ChemBase编号: 482986
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)Cn3ncnc3)CC)CC2)c(oc(c1)C)C
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C19H25N7O2/c1-4-26-17(10-25-12-20-11-21-25)22-23-18(26)15-5-7-24(8-6-15)19(27)16-9-13(2)28-14(16)3/h9,11-12,15H,4-8,10H2,1-3H3
• InChIKey: INANOZBNRSGILI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylfuran-3-carbonyl)-4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2,5-dimethylfuran-3-carbonyl)-4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,5-dimethyl-3-furoyl)-4-[4-ethyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24354975
• LogD (pH = 7.4): 0.24391103
• Log P: 0.24391563
• 摩尔折射率: 118.8129 cm^3
• 极化性: 38.5311 Å^3
• 极化表面积: 94.87 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: 6
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.57
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 5