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

• ChemBase编号: 741544
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2sc(cc2)C)CC1)C)Cn1ncnc1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C17H21N7OS/c1-12-3-4-14(26-12)17(25)23-7-5-13(6-8-23)16-21-20-15(22(16)2)9-24-11-18-10-19-24/h3-4,10-11,13H,5-9H2,1-2H3
• InChIKey: BEJIFLDXPYURRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methylthiophene-2-carbonyl)piperidine
• 别名: 1-[(5-methyl-2-thienyl)carbonyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.90610784
• LogD (pH = 7.4): 0.906477
• Log P: 0.9064817
• 摩尔折射率: 113.1977 cm^3
• 极化性: 36.729263 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.38
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4