1-(ethanesulfonyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 654714
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(S(=O)(=O)CC)CCC1)C
• Canonical SMILES: CCS(=O)(=O)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C15H24N6O2S/c1-4-24(22,23)21-8-5-6-13(10-21)15-18-17-14(19(15)3)11-20-9-7-16-12(20)2/h7,9,13H,4-6,8,10-11H2,1-3H3
• InChIKey: CAVJRUTXGRKJTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(ethanesulfonyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-(ethanesulfonyl)-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(ethylsulfonyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)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): -1.8646467
• LogD (pH = 7.4): -1.081864
• Log P: -0.85956115
• 摩尔折射率: 93.1151 cm^3
• 极化性: 35.501858 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: 0.12
• LOG S: -3.18
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4