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

• ChemBase编号: 835857
• 分子式: C15H23N7O2S
• 平均质量: 365.45382
• 单一同位素质量: 365.16339401
• SMILES: c1(n(c(nn1)C1CCN(S(=O)(=O)CC)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1
• InChI: InChI=1S/C15H23N7O2S/c1-2-25(23,24)21-7-5-12(6-8-21)15-19-18-14(22(15)13-3-4-13)9-20-11-16-10-17-20/h10-13H,2-9H2,1H3
• InChIKey: XWBUYRCWZZGNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(ethanesulfonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(ethanesulfonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(ethylsulfonyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0371913
• LogD (pH = 7.4): -1.0368389
• Log P: -1.0368344
• 摩尔折射率: 106.2656 cm^3
• 极化性: 35.846813 Å^3
• 极化表面积: 98.8 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: 6
• 质子供体: 0
• Log P: -0.69
• LOG S: -2.58
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 5