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

• ChemBase编号: 752017
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CS(=O)(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C15H22N6O2S/c1-24(22,23)20-7-4-12(5-8-20)15-18-17-14(21(15)13-2-3-13)10-19-9-6-16-11-19/h6,9,11-13H,2-5,7-8,10H2,1H3
• InChIKey: OOJKLXCHYKIZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-methanesulfonylpiperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methanesulfonylpiperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-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): -1.7074207
• LogD (pH = 7.4): -1.2426748
• Log P: -1.181966
• 摩尔折射率: 91.1672 cm^3
• 极化性: 34.86226 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: -0.57
• LOG S: -2.58
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4