5-(oxolan-2-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]thiophene-2-carboxamide

• ChemBase编号: 443796
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: s1c(C(=O)N[C@H]2CC[C@H](n3cnnc3)CC2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C17H22N4O2S/c22-17(16-8-7-15(24-16)14-2-1-9-23-14)20-12-3-5-13(6-4-12)21-10-18-19-11-21/h7-8,10-14H,1-6,9H2,(H,20,22)/t12-,13-,14?
• InChIKey: PVNGNHKUDLUSQG-QSPIWVMWSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]thiophene-2-carboxamide
• 别名: 5-(tetrahydrofuran-2-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.00044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4830914
• LogD (pH = 7.4): 1.4833502
• Log P: 1.4833535
• 摩尔折射率: 94.0335 cm^3
• 极化性: 34.98718 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.47
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4