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

• ChemBase编号: 785940
• 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)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H18N4O2S/c1-13-8-9-18(26-13)16-10-17(23-22-16)20(25)24(2)11-15-12-27-19(21-15)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,22,23)
• InChIKey: SKUIXJPAMUCCEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.664255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2774158
• LogD (pH = 7.4): 3.2553782
• Log P: 3.277815
• 摩尔折射率: 115.1999 cm^3
• 极化性: 40.89079 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 2.81
• LOG S: -4.36
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5