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

• ChemBase编号: 767739
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)C)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: CS(=O)(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C16H27N5O2S/c1-24(22,23)20-10-6-13(7-11-20)16-18-17-15(21(16)14-4-5-14)12-19-8-2-3-9-19/h13-14H,2-12H2,1H3
• InChIKey: PRBQGWYWPCTRKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-methanesulfonylpiperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methanesulfonylpiperidine
• 别名: 4-[4-cyclopropyl-5-(pyrrolidin-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): -2.2217221
• LogD (pH = 7.4): -0.8247707
• Log P: -0.6644509
• 摩尔折射率: 94.7868 cm^3
• 极化性: 36.65401 Å^3
• 极化表面积: 71.33 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: 0.4
• LOG S: -1.11
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4