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

• ChemBase编号: 550237
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(n(c(nn1)C1CCN(Cc2oc(cc2)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(o1)C)Cn1cncn1
• InChI: InChI=1S/C18H25N7O/c1-3-25-17(11-24-13-19-12-20-24)21-22-18(25)15-6-8-23(9-7-15)10-16-5-4-14(2)26-16/h4-5,12-13,15H,3,6-11H2,1-2H3
• InChIKey: LODBHDOXMREEQJ-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-methylfuran-2-yl)methyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylfuran-2-yl)methyl]piperidine
• 别名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methyl-2-furyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.15265
• LogD (pH = 7.4): -0.38359728
• Log P: 0.6077598
• 摩尔折射率: 113.2116 cm^3
• 极化性: 37.16409 Å^3
• 极化表面积: 77.8 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: 6
• 质子供体: 0
• Log P: 0.88
• LOG S: -1.53
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 6