N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 362276
• 分子式: C19H15N5O2S2
• 平均质量: 409.4847
• 单一同位素质量: 409.06671675
• SMILES: c1(c(c2sccc2)[nH]nc1)C(=O)Nc1c(c(C(=O)Nc2nccs2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NC(=O)c1cn[nH]c1c1cccs1)Nc1nccs1
• InChI: InChI=1S/C19H15N5O2S2/c1-11-12(17(25)23-19-20-7-9-28-19)4-2-5-14(11)22-18(26)13-10-21-24-16(13)15-6-3-8-27-15/h2-10H,1H3,(H,21,24)(H,22,26)(H,20,23,25)
• InChIKey: DWDZRBHYFXFOPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}-3-(thiophen-2-yl)-2H-pyrazole-4-carboxamide
• 别名: N-{2-methyl-3-[(1,3-thiazol-2-ylamino)carbonyl]phenyl}-5-(2-thienyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.122508
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6610188
• LogD (pH = 7.4): 3.5886984
• Log P: 3.662038
• 摩尔折射率: 112.4389 cm^3
• 极化性: 41.548157 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 2.49
• LOG S: -4.31
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5