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

• ChemBase编号: 463205
• 分子式: C15H25N7O2S
• 平均质量: 367.4697
• 单一同位素质量: 367.17904408
• SMILES: c1(n(c(nn1)C1CCN(S(=O)(=O)CCCC)CC1)C)Cn1ncnc1
• Canonical SMILES: CCCCS(=O)(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C15H25N7O2S/c1-3-4-9-25(23,24)22-7-5-13(6-8-22)15-19-18-14(20(15)2)10-21-12-16-11-17-21/h11-13H,3-10H2,1-2H3
• InChIKey: BULKYZDCJMEVID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butane-1-sulfonyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(butane-1-sulfonyl)-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(butylsulfonyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5356817
• LogD (pH = 7.4): -0.5353126
• Log P: -0.5353079
• 摩尔折射率: 108.1794 cm^3
• 极化性: 36.558258 Å^3
• 极化表面积: 98.8 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: 6
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.22
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 6