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

• ChemBase编号: 847181
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CCNS(=O)(=O)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C19H26N4O3S/c1-14-5-7-15(8-6-14)17-12-20-22-19(17)16-4-3-11-23(13-16)18(24)9-10-21-27(2,25)26/h5-8,12,16,21H,3-4,9-11,13H2,1-2H3,(H,20,22)
• InChIKey: SUEBHOCEHPXKMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.217745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.66338915
• LogD (pH = 7.4): 0.6633968
• Log P: 0.6634562
• 摩尔折射率: 105.8693 cm^3
• 极化性: 42.209793 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.7
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5