N-(2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide

• ChemBase编号: 824461
• 分子式: C15H23N7O3S
• 平均质量: 381.45322
• 单一同位素质量: 381.15830863
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CNS(=O)(=O)C)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cccn1)CNS(=O)(=O)C
• InChI: InChI=1S/C15H23N7O3S/c1-20-13(11-22-7-3-6-16-22)18-19-15(20)12-4-8-21(9-5-12)14(23)10-17-26(2,24)25/h3,6-7,12,17H,4-5,8-11H2,1-2H3
• InChIKey: WYAGFHNVWIFILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• IUPAC传统名: N-(2-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• 别名: N-(2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.971687
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4304626
• LogD (pH = 7.4): -2.4311934
• Log P: -2.4301598
• 摩尔折射率: 107.8114 cm^3
• 极化性: 36.8588 Å^3
• 极化表面积: 115.01 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: 6
• 质子供体: 1
• Log P: -1.29
• LOG S: -2.19
• 极化表面积: 115.01 Å^2
• 可自由旋转的化学键: 5