3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(propane-1-sulfonyl)piperidine

• ChemBase编号: 412915
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: c1(n(c(nn1)C1CN(S(=O)(=O)CCC)CCC1)C)Cn1nccc1
• Canonical SMILES: CCCS(=O)(=O)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C15H24N6O2S/c1-3-10-24(22,23)21-9-4-6-13(11-21)15-18-17-14(19(15)2)12-20-8-5-7-16-20/h5,7-8,13H,3-4,6,9-12H2,1-2H3
• InChIKey: PDUHZIXWDKRHRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(propane-1-sulfonyl)piperidine
• IUPAC传统名: 3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(propane-1-sulfonyl)piperidine
• 别名: 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(propylsulfonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.137733
• LogD (pH = 7.4): -0.13745302
• Log P: -0.13744944
• 摩尔折射率: 104.2503 cm^3
• 极化性: 35.570026 Å^3
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.57
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5