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

• ChemBase编号: 422099
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1oc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1ccc(o1)C
• InChI: InChI=1S/C17H20N4O2/c1-4-21(11-13-8-7-12(2)23-13)17(22)15-10-14(18-19-15)16-6-5-9-20(16)3/h5-10H,4,11H2,1-3H3,(H,18,19)
• InChIKey: NPPCJKAWYPDCAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 67.06 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.6

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.341436
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.093078
• LogD (pH = 7.4): 2.088329
• Log P: 2.0931494
• 摩尔折射率: 89.6937 cm^3
• 极化性: 34.131542 Å^3
• 极化表面积: 67.06 Å^2