4-methyl-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 860121
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1n(nnn1)c1ccccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C16H18N6OS/c1-10(2)16-18-11(3)14(24-16)15(23)17-9-13-19-20-21-22(13)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,17,23)
• InChIKey: KUSWESRFVLEXDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.599398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1717582
• LogD (pH = 7.4): 2.1718144
• Log P: 2.1718154
• 摩尔折射率: 94.1337 cm^3
• 极化性: 34.951237 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 2.41
• LOG S: -3.75
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5