N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 774515
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: c1(nc2n(c1)ccs2)C(=O)N[C@@H]1CC[C@@H](n2cnnc2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C14H16N6OS/c21-13(12-7-19-5-6-22-14(19)18-12)17-10-1-3-11(4-2-10)20-8-15-16-9-20/h5-11H,1-4H2,(H,17,21)/t10-,11-
• InChIKey: YMORQSBSWLCFQQ-XYPYZODXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.3599205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3022522
• LogD (pH = 7.4): 0.30254295
• Log P: 0.3025467
• 摩尔折射率: 95.6636 cm^3
• 极化性: 30.680223 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.82
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3