N,4-dimethyl-2-(propan-2-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 591605
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1sc(nc1C)C(C)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H22N4OS/c1-13(2)18-21-14(3)17(25-18)19(24)22(4)12-15-6-8-16(9-7-15)23-11-5-10-20-23/h5-11,13H,12H2,1-4H3
• InChIKey: GTFRMDSISXGYMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-2-(propan-2-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N,4-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-N,4-dimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.370607
• LogD (pH = 7.4): 3.3707178
• Log P: 3.3707192
• 摩尔折射率: 101.1302 cm^3
• 极化性: 38.502567 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.77
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5