N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 773754
• 分子式: C20H18N4O2S
• 平均质量: 378.44752
• 单一同位素质量: 378.11504684
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H18N4O2S/c1-13-7-8-18(26-13)16-10-17(24-23-16)20(25)21-11-15-12-27-19(22-15)9-14-5-3-2-4-6-14/h2-8,10,12H,9,11H2,1H3,(H,21,25)(H,23,24)
• InChIKey: VRFWBLBPEQGILZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.689958
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9860969
• LogD (pH = 7.4): 2.9655895
• Log P: 2.9867733
• 摩尔折射率: 104.3642 cm^3
• 极化性: 40.130463 Å^3
• 极化表面积: 83.81 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: 2.79
• LOG S: -4.34
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6