N,N-diethyl-4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

• ChemBase编号: 440732
• 分子式: C17H28N8O
• 平均质量: 360.45722
• 单一同位素质量: 360.23860756
• SMILES: c1(n(c(nn1)C1CCN(C(=O)N(CC)CC)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)N(CC)CC
• InChI: InChI=1S/C17H28N8O/c1-4-22(5-2)17(26)23-9-7-14(8-10-23)16-21-20-15(25(16)6-3)11-24-13-18-12-19-24/h12-14H,4-11H2,1-3H3
• InChIKey: GPDSVDUPSSMVLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• IUPAC传统名: N,N-diethyl-4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• 别名: N,N-diethyl-4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.32257056
• LogD (pH = 7.4): -0.32220906
• Log P: -0.32220447
• 摩尔折射率: 113.2969 cm^3
• 极化性: 37.22876 Å^3
• 极化表面积: 84.97 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: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.48
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 6