N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 604782
• 分子式: C15H17N5OS2
• 平均质量: 347.45838
• 单一同位素质量: 347.08745219
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCCc1nc(sc1)N
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C15H17N5OS2/c1-9-4-5-13(23-9)11-7-12(20-19-11)14(21)17-6-2-3-10-8-22-15(16)18-10/h4-5,7-8H,2-3,6H2,1H3,(H2,16,18)(H,17,21)(H,19,20)
• InChIKey: POEOQTUIHSMHNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.99482
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5111487
• LogD (pH = 7.4): 2.562089
• Log P: 2.5735676
• 摩尔折射率: 93.2353 cm^3
• 极化性: 35.406456 Å^3
• 极化表面积: 96.69 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: 3
• 质子供体: 3
• Log P: 1.41
• LOG S: -2.94
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6