2-[(dimethylamino)methyl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 441363
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N(Cc1ccc(cc1)n1cccn1)C)C
• InChI: InChI=1S/C18H21N5OS/c1-21(2)12-17-20-16(13-25-17)18(24)22(3)11-14-5-7-15(8-6-14)23-10-4-9-19-23/h4-10,13H,11-12H2,1-3H3
• InChIKey: BTKQPEFHGQNGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(dimethylamino)methyl]-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide
• 别名: 2-[(dimethylamino)methyl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3613552
• LogD (pH = 7.4): 2.1141005
• Log P: 2.140736
• 摩尔折射率: 100.6102 cm^3
• 极化性: 38.350185 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.63
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6