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

• ChemBase编号: 761999
• 分子式: C17H23N7S
• 平均质量: 357.47642
• 单一同位素质量: 357.17356477
• SMILES: c1(n(c(nn1)C1CCN(Cc2sc(cc2)C)CC1)C)Cn1ncnc1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C17H23N7S/c1-13-3-4-15(25-13)9-23-7-5-14(6-8-23)17-21-20-16(22(17)2)10-24-12-18-11-19-24/h3-4,11-12,14H,5-10H2,1-2H3
• InChIKey: ZQTSNBZEMDPVNT-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-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• 别名: 1-[(5-methyl-2-thienyl)methyl]-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): -1.611665
• LogD (pH = 7.4): 0.016110908
• Log P: 1.549886
• 摩尔折射率: 112.8686 cm^3
• 极化性: 37.10734 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -1.54
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5