N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 778350
• 分子式: C17H20N4OS2
• 平均质量: 360.4969
• 单一同位素质量: 360.10785328
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1nc(cs1)C(C)(C)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C17H20N4OS2/c1-10-5-6-13(24-10)11-7-12(21-20-11)16(22)18-8-15-19-14(9-23-15)17(2,3)4/h5-7,9H,8H2,1-4H3,(H,18,22)(H,20,21)
• InChIKey: OJAQLMROLDYLAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.98749
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1149387
• LogD (pH = 7.4): 4.1043587
• Log P: 4.115171
• 摩尔折射率: 97.7503 cm^3
• 极化性: 37.85472 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.68
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5