[5-({1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 858117
• 分子式: C15H24N6O3S
• 平均质量: 368.45446
• 单一同位素质量: 368.16305966
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CCC(Cc2n(c(nn2)CO)C)CC1
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)S(=O)(=O)c1cnn(c1)CC
• InChI: InChI=1S/C15H24N6O3S/c1-3-20-10-13(9-16-20)25(23,24)21-6-4-12(5-7-21)8-14-17-18-15(11-22)19(14)2/h9-10,12,22H,3-8,11H2,1-2H3
• InChIKey: KDHDUYRGOMWFGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: (5-{[1-(1-ethylpyrazol-4-ylsulfonyl)piperidin-4-yl]methyl}-4-methyl-1,2,4-triazol-3-yl)methanol
• 别名: [5-({1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

理论计算性质

JChem

• Log P: -1.1567638
• 摩尔折射率: 106.6839 cm^3
• 极化性: 36.135963 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.839786
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.157069
• LogD (pH = 7.4): -1.1567678

Provided by Chembridge

• Log P: -1.14
• LOG S: -2.22
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1