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

• ChemBase编号: 586297
• 分子式: C19H30N6OS
• 平均质量: 390.5461
• 单一同位素质量: 390.22018061
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)N(C)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C19H30N6OS/c1-19(2,3)17(26)22-16-6-9-21-25(16)14-7-10-24(11-8-14)13-15-12-20-18(27-15)23(4)5/h6,9,12,14H,7-8,10-11,13H2,1-5H3,(H,22,26)
• InChIKey: FLDIGJLYXHGCNR-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]-2,2-dimethylpropanamide
• IUPAC传统名: N-[2-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-2,2-dimethylpropanamide
• 别名: N-[1-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.378453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42321405
• LogD (pH = 7.4): 2.1839306
• Log P: 2.862449
• 摩尔折射率: 121.7382 cm^3
• 极化性: 41.51172 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: 1.87
• LOG S: -4.97
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5