N-(1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-phenylmethanesulfonamide

• ChemBase编号: 360773
• 分子式: C21H28N6O2S
• 平均质量: 428.55102
• 单一同位素质量: 428.19944517
• SMILES: c1(NS(=O)(=O)Cc2ccccc2)n(ncc1)C1CCN(Cc2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)n1nccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C21H28N6O2S/c1-2-26-15-12-22-21(26)16-25-13-9-19(10-14-25)27-20(8-11-23-27)24-30(28,29)17-18-6-4-3-5-7-18/h3-8,11-12,15,19,24H,2,9-10,13-14,16-17H2,1H3
• InChIKey: HTZTZKBGBQXRJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-(2-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-1-phenylmethanesulfonamide
• 别名: N-(1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.526469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44927827
• LogD (pH = 7.4): 0.86102116
• Log P: 1.026658
• 摩尔折射率: 127.6251 cm^3
• 极化性: 45.65762 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.99
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6