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

• ChemBase编号: 512630
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(C(=O)N[C@@H]2CC[C@@H](n3cnnc3)CC2)c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1ncnc1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C17H19N7O/c25-17(15-3-1-2-4-16(15)24-10-18-9-21-24)22-13-5-7-14(8-6-13)23-11-19-20-12-23/h1-4,9-14H,5-8H2,(H,22,25)/t13-,14-
• InChIKey: AQBAPSYRGMGXKM-HDJSIYSDSA-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]-2-(1H-1,2,4-triazol-1-yl)benzamide
• IUPAC传统名: N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-2-(1,2,4-triazol-1-yl)benzamide
• 别名: 2-(1H-1,2,4-triazol-1-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.129857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4956317
• LogD (pH = 7.4): 0.49598578
• Log P: 0.4959903
• 摩尔折射率: 96.117 cm^3
• 极化性: 35.14566 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.12
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4