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

• ChemBase编号: 727500
• 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)COC)CC1)C)Cn1ncnc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C18H23N7O3/c1-23-16(9-25-12-19-11-20-25)21-22-17(23)13-5-7-24(8-6-13)18(26)15-4-3-14(28-15)10-27-2/h3-4,11-13H,5-10H2,1-2H3
• InChIKey: BYEKQZZMSBPXOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)furan-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-(methoxymethyl)furan-2-carbonyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[5-(methoxymethyl)-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): -0.7966098
• LogD (pH = 7.4): -0.7962407
• Log P: -0.796236
• 摩尔折射率: 115.087 cm^3
• 极化性: 37.5821 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: -0.88
• LOG S: -2.57
• 极化表面积: 104.1 Å^2
• 可自由旋转的化学键: 6