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

• ChemBase编号: 691300
• 分子式: C14H21N7O2S
• 平均质量: 351.42724
• 单一同位素质量: 351.14774395
• SMILES: c1(n(c(nn1)C1CCN(S(=O)(=O)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: CS(=O)(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C14H21N7O2S/c1-24(22,23)20-6-4-11(5-7-20)14-18-17-13(21(14)12-2-3-12)8-19-10-15-9-16-19/h9-12H,2-8H2,1H3
• InChIKey: MJLJLYRRIJREMB-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-methanesulfonylpiperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methanesulfonylpiperidine
• 别名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(methylsulfonyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5461885
• LogD (pH = 7.4): -1.5458361
• Log P: -1.5458316
• 摩尔折射率: 101.3932 cm^3
• 极化性: 34.021168 Å^3
• 极化表面积: 98.8 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: 6
• 质子供体: 0
• Log P: -1.22
• LOG S: -2.03
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 4