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

• ChemBase编号: 617085
• 分子式: C18H23N7O3
• 平均质量: 385.42032
• 单一同位素质量: 385.18623763
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2oc(cc2)OC)CC1)CC)Cn1ncnc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cncn1
• InChI: InChI=1S/C18H23N7O3/c1-3-25-15(10-24-12-19-11-20-24)21-22-17(25)13-6-8-23(9-7-13)18(26)14-4-5-16(27-2)28-14/h4-5,11-13H,3,6-10H2,1-2H3
• InChIKey: RVRAQOVXGOJIFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.30395195
• LogD (pH = 7.4): -0.30359074
• Log P: -0.30358616
• 摩尔折射率: 114.1075 cm^3
• 极化性: 37.57506 Å^3
• 极化表面积: 104.1 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: 7
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.55
• 极化表面积: 104.1 Å^2
• 可自由旋转的化学键: 6