N-[1-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-methylbenzamide

• ChemBase编号: 548279
• 分子式: C22H28N6OS
• 平均质量: 424.56232
• 单一同位素质量: 424.20453055
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)N(C)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C22H28N6OS/c1-16-6-4-5-7-19(16)21(29)25-20-8-11-24-28(20)17-9-12-27(13-10-17)15-18-14-23-22(30-18)26(2)3/h4-8,11,14,17H,9-10,12-13,15H2,1-3H3,(H,25,29)
• InChIKey: KSPDKWKKIPFHSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-methylbenzamide
• IUPAC传统名: N-[2-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide
• 别名: N-[1-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.271534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99205226
• LogD (pH = 7.4): 2.7526639
• Log P: 3.4305084
• 摩尔折射率: 133.7475 cm^3
• 极化性: 45.46806 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.69
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5