3-methyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 395526
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: c1([nH]nc(c1)C)C(=O)N[C@H]1CC[C@H](n2cnnc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C13H18N6O/c1-9-6-12(18-17-9)13(20)16-10-2-4-11(5-3-10)19-7-14-15-8-19/h6-8,10-11H,2-5H2,1H3,(H,16,20)(H,17,18)/t10-,11-
• InChIKey: MHUYJOVQGOWYGO-XYPYZODXSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-2H-pyrazole-3-carboxamide
• 别名: 3-methyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.873336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54820335
• LogD (pH = 7.4): -0.54918087
• Log P: -0.5477533
• 摩尔折射率: 76.7376 cm^3
• 极化性: 27.564528 Å^3
• 极化表面积: 88.49 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: 2
• Log P: -0.9
• LOG S: -1.74
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3