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

• ChemBase编号: 355798
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H18N4OS/c1-8(2)13-17-9(3)11(19-13)12(18)15-5-4-10-6-14-7-16-10/h6-8H,4-5H2,1-3H3,(H,14,16)(H,15,18)
• InChIKey: VJHOUDNVRHFWSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.03321
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4720827
• LogD (pH = 7.4): 1.2092118
• Log P: 1.2612392
• 摩尔折射率: 75.0038 cm^3
• 极化性: 28.287008 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: 0.72
• LOG S: -1.84
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5