2-benzyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 825920
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c1-22-16(8-9-19-22)14(11-24-2)21-18(23)15-12-25-17(20-15)10-13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3,(H,21,23)
• InChIKey: UDKBTNDIYAYWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-benzyl-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
• 别名: 2-benzyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.603466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1346338
• LogD (pH = 7.4): 2.1347344
• Log P: 2.1347356
• 摩尔折射率: 108.1393 cm^3
• 极化性: 36.707607 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.18
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7