3-(5-methylfuran-2-yl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 475668
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NC(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C22H20N4O2/c1-14-3-6-16(7-4-14)21(17-9-11-23-12-10-17)24-22(27)19-13-18(25-26-19)20-8-5-15(2)28-20/h3-13,21H,1-2H3,(H,24,27)(H,25,26)
• InChIKey: WQXRGODRKXSJGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-[(4-methylphenyl)(4-pyridinyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.683308
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2625327
• LogD (pH = 7.4): 3.346029
• Log P: 3.3690932
• 摩尔折射率: 107.6825 cm^3
• 极化性: 41.45939 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -3.35
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5