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

• ChemBase编号: 450788
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: c1(n(c(nn1)C1CCN(S(=O)(=O)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CS(=O)(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C15H22N6O2S/c1-24(22,23)20-9-5-12(6-10-20)15-18-17-14(21(15)13-3-4-13)11-19-8-2-7-16-19/h2,7-8,12-13H,3-6,9-11H2,1H3
• InChIKey: KBXNXWGAOYJDGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.85958385
• LogD (pH = 7.4): -0.85931534
• Log P: -0.85931194
• 摩尔折射率: 102.2191 cm^3
• 极化性: 34.85626 Å^3
• 极化表面积: 85.91 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: -2.9
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4