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

• ChemBase编号: 598753
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: S(=O)(=O)(N1CCC(c2n(c(nn2)Cn2cncc2)C)CC1)C1CC1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)S(=O)(=O)C1CC1)Cn1cncc1
• InChI: InChI=1S/C15H22N6O2S/c1-19-14(10-20-9-6-16-11-20)17-18-15(19)12-4-7-21(8-5-12)24(22,23)13-2-3-13/h6,9,11-13H,2-5,7-8,10H2,1H3
• InChIKey: SRNOFVFGNPFLFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropanesulfonyl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(cyclopropanesulfonyl)-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclopropylsulfonyl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4030665
• LogD (pH = 7.4): -0.93829703
• Log P: -0.8775875
• 摩尔折射率: 91.4148 cm^3
• 极化性: 34.862656 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: -0.18
• LOG S: -2.91
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4