2-propyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 460513
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(nc(sc1)CCC)C(=O)N[C@H]1CC[C@H](n2cnnc2)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C15H21N5OS/c1-2-3-14-19-13(8-22-14)15(21)18-11-4-6-12(7-5-11)20-9-16-17-10-20/h8-12H,2-7H2,1H3,(H,18,21)/t11-,12-
• InChIKey: WKDXSKIRXGOOFS-HAQNSBGRSA-N

名称和登记号

名称

• IUPAC标准名: 2-propyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-propyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-1,3-thiazole-4-carboxamide
• 别名: 2-propyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.733953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4092395
• LogD (pH = 7.4): 1.4095005
• Log P: 1.4095038
• 摩尔折射率: 87.0862 cm^3
• 极化性: 32.221855 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: 1.01
• LOG S: -2.39
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5