N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 437547
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(C(=O)NC[C@H]2CC[C@H](C(=O)NC)CC2)c[nH]nc1
• Canonical SMILES: CNC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)c1c[nH]nc1
• InChI: InChI=1S/C13H20N4O2/c1-14-12(18)10-4-2-9(3-5-10)6-15-13(19)11-7-16-17-8-11/h7-10H,2-6H2,1H3,(H,14,18)(H,15,19)(H,16,17)/t9-,10-
• InChIKey: SLXUYBOIYMLBGT-MGCOHNPYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}-1H-pyrazole-4-carboxamide
• 别名: N-({trans-4-[(methylamino)carbonyl]cyclohexyl}methyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.018563
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.105357446
• LogD (pH = 7.4): 0.095256075
• Log P: 0.1055074
• 摩尔折射率: 72.4243 cm^3
• 极化性: 27.0729 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: -0.41
• LOG S: -2.09
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4