methyl 3-cyclohexaneamido-5-({[3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}methyl)benzoate

• ChemBase ID: 624303
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2[nH]nc(c2)C(C)C)cc(c1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C23H30N4O4/c1-14(2)19-12-20(27-26-19)22(29)24-13-15-9-17(23(30)31-3)11-18(10-15)25-21(28)16-7-5-4-6-8-16/h9-12,14,16H,4-8,13H2,1-3H3,(H,24,29)(H,25,28)(H,26,27)
• InChIKey: OWSDKLDQHSNQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclohexaneamido-5-({[3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}methyl)benzoate
• IUPAC Traditional name: methyl 3-cyclohexaneamido-5-{[(5-isopropyl-2H-pyrazol-3-yl)formamido]methyl}benzoate
• Synonyms: methyl 3-[(cyclohexylcarbonyl)amino]-5-({[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.747121
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.7256742
• LogD (pH = 7.4): 3.7239003
• Log P: 3.7258022
• Molar Refractivity: 120.094 cm^3
• Polarizability: 44.66131 Å^3
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 4.82
• LOG S: -6.32
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 6