N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 464832
• 分子式: C13H9F3N6OS
• 平均质量: 354.3103696
• 单一同位素质量: 354.0510646
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)NCc1nnn[nH]1
• Canonical SMILES: O=C(c1csc(n1)c1ccc(cc1)C(F)(F)F)NCc1nnn[nH]1
• InChI: InChI=1S/C13H9F3N6OS/c14-13(15,16)8-3-1-7(2-4-8)12-18-9(6-24-12)11(23)17-5-10-19-21-22-20-10/h1-4,6H,5H2,(H,17,23)(H,19,20,21,22)
• InChIKey: WLUPRKRMPMFEGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• 别名: N-(1H-tetrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 4.1130404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8468535
• LogD (pH = 7.4): 0.4453641
• Log P: 2.0482533
• 摩尔折射率: 92.145 cm^3
• 极化性: 29.100468 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.51
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4