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

• ChemBase ID: 437547
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}-1H-pyrazole-4-carboxamide
• Synonyms: N-({trans-4-[(methylamino)carbonyl]cyclohexyl}methyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.018563
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.105357446
• LogD (pH = 7.4): 0.095256075
• Log P: 0.1055074
• Molar Refractivity: 72.4243 cm^3
• Polarizability: 27.0729 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.41
• LOG S: -2.09
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4