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

• ChemBase编号: 383674
• 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)CN(CC)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cncn1)C
• InChI: InChI=1S/C17H28N8O/c1-4-22(3)11-16(26)23-8-6-14(7-9-23)17-21-20-15(25(17)5-2)10-24-13-18-12-19-24/h12-14H,4-11H2,1-3H3
• InChIKey: KZCDBUKZNIAGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl(methyl)amino]-1-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[ethyl(methyl)amino]-1-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: N-ethyl-2-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.156829
• LogD (pH = 7.4): -1.4309759
• Log P: -0.9013205
• 摩尔折射率: 113.5072 cm^3
• 极化性: 37.60645 Å^3
• 极化表面积: 84.97 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: 6
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.92
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7