3-(5-methylfuran-2-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 719953
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c1-14-7-8-19(27-14)17-11-18(24-23-17)20(26)21-10-9-15-12-22-25(13-15)16-5-3-2-4-6-16/h2-8,11-13H,9-10H2,1H3,(H,21,26)(H,23,24)
• InChIKey: UCDXYJUOCJUXEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.696236
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6632729
• LogD (pH = 7.4): 2.642701
• Log P: 2.6635838
• 摩尔折射率: 103.6321 cm^3
• 极化性: 39.92154 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: 2.02
• LOG S: -3.56
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 6