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

• ChemBase编号: 703093
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: S(=O)(=O)(N1CCC(c2n(c(nn2)Cn2nccc2)C)CC1)C(C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)S(=O)(=O)C(C)C)Cn1cccn1
• InChI: InChI=1S/C15H24N6O2S/c1-12(2)24(22,23)21-9-5-13(6-10-21)15-18-17-14(19(15)3)11-20-8-4-7-16-20/h4,7-8,12-13H,5-6,9-11H2,1-3H3
• InChIKey: JBFMJZSMMZFICT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(propane-2-sulfonyl)piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(propane-2-sulfonyl)piperidine
• 别名: 1-(isopropylsulfonyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-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): -0.247405
• LogD (pH = 7.4): -0.24711871
• Log P: -0.24711506
• 摩尔折射率: 104.4229 cm^3
• 极化性: 35.570107 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: 0.71
• LOG S: -2.38
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4