4-methyl-2-(propan-2-yl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 451651
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)n1cncn1)NC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C18H21N5OS/c1-11(2)18-22-13(4)16(25-18)17(24)21-12(3)14-5-7-15(8-6-14)23-10-19-9-20-23/h5-12H,1-4H3,(H,21,24)
• InChIKey: WIDWVTDTIQTLAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.989101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8769433
• LogD (pH = 7.4): 2.8770964
• Log P: 2.8770983
• 摩尔折射率: 99.8264 cm^3
• 极化性: 37.627827 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.03
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5