N-(2-methoxyethyl)-3-(5-methylfuran-2-yl)-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 687105
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)c1ccc(o1)C)Cc1nccs1
• InChI: InChI=1S/C16H18N4O3S/c1-11-3-4-14(23-11)12-9-13(19-18-12)16(21)20(6-7-22-2)10-15-17-5-8-24-15/h3-5,8-9H,6-7,10H2,1-2H3,(H,18,19)
• InChIKey: DGENMOFKRIAFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-(5-methylfuran-2-yl)-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-(5-methylfuran-2-yl)-N-(1,3-thiazol-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-(2-methoxyethyl)-3-(5-methyl-2-furyl)-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.657434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1972743
• LogD (pH = 7.4): 1.1749804
• Log P: 1.1977638
• 摩尔折射率: 90.991 cm^3
• 极化性: 35.03807 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.88
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7