2-hydroxy-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 707325
• 分子式: C16H18N8O2
• 平均质量: 354.36652
• 单一同位素质量: 354.15527186
• SMILES: n1(nnnc1)c1cc(c(C(=O)N[C@@H]2CC[C@@H](n3cnnc3)CC2)cc1)O
• Canonical SMILES: O=C(c1ccc(cc1O)n1cnnn1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C16H18N8O2/c25-15-7-13(24-10-19-21-22-24)5-6-14(15)16(26)20-11-1-3-12(4-2-11)23-8-17-18-9-23/h5-12,25H,1-4H2,(H,20,26)/t11-,12-
• InChIKey: NILOCPKVUQLBDD-HAQNSBGRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.01564
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.47897595
• LogD (pH = 7.4): 0.38709468
• Log P: 0.48055047
• 摩尔折射率: 97.497 cm^3
• 极化性: 34.94886 Å^3
• 极化表面积: 123.64 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: 7
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.75
• 极化表面积: 123.64 Å^2
• 可自由旋转的化学键: 4