1-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-methylpentan-1-one

• ChemBase编号: 719023
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCC(C)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCC(C)C)Cn1cncn1
• InChI: InChI=1S/C18H29N7O/c1-4-25-16(11-24-13-19-12-20-24)21-22-18(25)15-7-9-23(10-8-15)17(26)6-5-14(2)3/h12-15H,4-11H2,1-3H3
• InChIKey: VLFLASLUOBDHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-methylpentan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-4-methylpentan-1-one
• 别名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-methylpentanoyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.726699
• LogD (pH = 7.4): 0.7270607
• Log P: 0.7270653
• 摩尔折射率: 113.7071 cm^3
• 极化性: 37.91174 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.83
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 7