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

• ChemBase编号: 535347
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1cscc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)c1ccc(o1)C)Cc1cscc1
• InChI: InChI=1S/C17H19N3O3S/c1-12-3-4-16(23-12)14-9-15(19-18-14)17(21)20(6-7-22-2)10-13-5-8-24-11-13/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,18,19)
• InChIKey: ZQAIWRQAPNXYHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.659657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.245952
• LogD (pH = 7.4): 2.2235787
• Log P: 2.2462466
• 摩尔折射率: 93.5614 cm^3
• 极化性: 35.8852 Å^3
• 极化表面积: 71.36 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: 1.49
• LOG S: -2.99
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 7