N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 432334
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C15H23N5OS/c1-9(2)15-17-10(3)13(22-15)14(21)16-7-6-8-20-12(5)18-11(4)19-20/h9H,6-8H2,1-5H3,(H,16,21)
• InChIKey: QOFFSUTUBKHVEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.872372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6253263
• LogD (pH = 7.4): 1.6263237
• Log P: 1.6263366
• 摩尔折射率: 99.3562 cm^3
• 极化性: 32.776814 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.42
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6