N-(2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide

• ChemBase编号: 688408
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(NCC(=O)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1)C
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-13-5-7-14(8-6-13)16-10-19-21-18(16)15-4-3-9-22(12-15)17(23)11-20-26(2,24)25/h5-8,10,15,20H,3-4,9,11-12H2,1-2H3,(H,19,21)
• InChIKey: NQACKCVPDBPWPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.970402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42636415
• LogD (pH = 7.4): 0.4254095
• Log P: 0.42644343
• 摩尔折射率: 101.1699 cm^3
• 极化性: 40.37025 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.46
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4