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

• ChemBase编号: 833975
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(nc(c(c1C)CC(=O)NCc1nc(sc1)N(C)C)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C19H23N5OS/c1-13-17(14(2)24(22-13)16-8-6-5-7-9-16)10-18(25)20-11-15-12-26-19(21-15)23(3)4/h5-9,12H,10-11H2,1-4H3,(H,20,25)
• InChIKey: BUKYVELLLGRDJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.017116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7001934
• LogD (pH = 7.4): 2.7014925
• Log P: 2.7015092
• 摩尔折射率: 105.3881 cm^3
• 极化性: 39.84108 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.17
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6