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

• ChemBase编号: 786196
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(n(c(nn1)C1CCN(C(=O)C/C=C/C)CC1)CC)Cn1ncnc1
• Canonical SMILES: C/C=C/CC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cncn1
• InChI: InChI=1S/C17H25N7O/c1-3-5-6-16(25)22-9-7-14(8-10-22)17-21-20-15(24(17)4-2)11-23-13-18-12-19-23/h3,5,12-14H,4,6-11H2,1-2H3/b5-3+
• InChIKey: NPBNWWGXLJGZHB-HWKANZROSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.07775857
• LogD (pH = 7.4): 0.07811994
• Log P: 0.07812455
• 摩尔折射率: 110.2751 cm^3
• 极化性: 35.8309 Å^3
• 极化表面积: 81.73 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: 0.59
• LOG S: -2.21
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6