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

• ChemBase编号: 597703
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)COC)C)c(nc(s1)C)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1sc(nc1C)C)C
• InChI: InChI=1S/C13H18N4O2S/c1-8-12(20-9(2)14-8)13(18)17(3)6-10-5-11(7-19-4)16-15-10/h5H,6-7H2,1-4H3,(H,15,16)
• InChIKey: JPHBPLUFJOSVAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.775916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22268495
• LogD (pH = 7.4): 0.22279277
• Log P: 0.2228122
• 摩尔折射率: 78.1769 cm^3
• 极化性: 29.007206 Å^3
• 极化表面积: 71.11 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: -0.61
• LOG S: -2.13
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5