3-(5-methylfuran-2-yl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 328080
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1[nH]nc(c1)c1ccc(o1)C)C
• InChI: InChI=1S/C17H21N5O2/c1-11(2)9-22-10-18-7-13(22)8-19-17(23)15-6-14(20-21-15)16-5-4-12(3)24-16/h4-7,10-11H,8-9H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: MWYSLWXBMCVVEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.692571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0830771
• LogD (pH = 7.4): 1.504923
• Log P: 1.5586144
• 摩尔折射率: 91.9886 cm^3
• 极化性: 35.104046 Å^3
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.6
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 6