3-(5-methylfuran-2-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 392120
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCc1ccc(s1)C
• InChI: InChI=1S/C16H17N3O2S/c1-10-3-6-15(21-10)13-9-14(19-18-13)16(20)17-8-7-12-5-4-11(2)22-12/h3-6,9H,7-8H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: WCEDDNDWULIQIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-[2-(5-methyl-2-thienyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.696214
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1362364
• LogD (pH = 7.4): 3.115624
• Log P: 3.1365075
• 摩尔折射率: 87.327 cm^3
• 极化性: 33.261562 Å^3
• 极化表面积: 70.92 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.43
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5