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

• ChemBase编号: 693422
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H22N4O2S/c1-11(2)19-22-12(3)17(26-19)18(24)20-9-14-10-21-23-16(14)13-5-7-15(25-4)8-6-13/h5-8,10-11H,9H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: LNNIVAXHLQTDAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.660573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.240625
• LogD (pH = 7.4): 3.2408104
• Log P: 3.240813
• 摩尔折射率: 102.7866 cm^3
• 极化性: 39.85638 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.99
• LOG S: -4.45
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6