4-(1H-pyrazol-4-yl)-N-[(1s,4s)-4-aminocyclohexyl]butanamide

• ChemBase ID: 668211
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: n1[nH]cc(c1)CCCC(=O)N[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NC(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C13H22N4O/c14-11-4-6-12(7-5-11)17-13(18)3-1-2-10-8-15-16-9-10/h8-9,11-12H,1-7,14H2,(H,15,16)(H,17,18)/t11-,12+
• InChIKey: RAWNIPSNZASSTC-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-4-yl)-N-[(1s,4s)-4-aminocyclohexyl]butanamide
• IUPAC Traditional name: 4-(1H-pyrazol-4-yl)-N-[(1s,4s)-4-aminocyclohexyl]butanamide
• Synonyms: N-(cis-4-aminocyclohexyl)-4-(1H-pyrazol-4-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.300269
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.4962156
• LogD (pH = 7.4): -2.0428045
• Log P: 0.5267191
• Molar Refractivity: 71.3151 cm^3
• Polarizability: 27.557608 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.08
• LOG S: -2.4
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 5