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

• ChemBase编号: 706142
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1sc(nc1c1ccccc1)C
• InChI: InChI=1S/C18H20N4O2S/c1-12-20-16(13-7-5-4-6-8-13)17(25-12)18(23)21-14(11-24-3)15-9-10-19-22(15)2/h4-10,14H,11H2,1-3H3,(H,21,23)
• InChIKey: LRYIEKWAQRCMNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.30799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.079946
• LogD (pH = 7.4): 2.080059
• Log P: 2.0800607
• 摩尔折射率: 108.3377 cm^3
• 极化性: 38.04091 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 1.92
• LOG S: -3.44
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6