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

• ChemBase编号: 399115
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: c1(C(=O)NC(c2n(ncc2)C)COC)c(nc(s1)C)C
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1sc(nc1C)C
• InChI: InChI=1S/C13H18N4O2S/c1-8-12(20-9(2)15-8)13(18)16-10(7-19-4)11-5-6-14-17(11)3/h5-6,10H,7H2,1-4H3,(H,16,18)
• InChIKey: SAYJFFPTYYNCSQ-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]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0007105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17816225
• LogD (pH = 7.4): 0.17835261
• Log P: 0.17835514
• 摩尔折射率: 88.165 cm^3
• 极化性: 28.93438 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.66
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5