1-ethyl-3-(propan-2-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 689352
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1csc(n1)c1ncccn1)C(C)C
• InChI: InChI=1S/C17H20N6OS/c1-4-23-14(8-13(22-23)11(2)3)16(24)20-9-12-10-25-17(21-12)15-18-6-5-7-19-15/h5-8,10-11H,4,9H2,1-3H3,(H,20,24)
• InChIKey: KOICNCAHRGDCFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(propan-2-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.173944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2292638
• LogD (pH = 7.4): 2.229334
• Log P: 2.229335
• 摩尔折射率: 128.6951 cm^3
• 极化性: 36.120407 Å^3
• 极化表面积: 85.59 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: 1.41
• LOG S: -3.0
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6