N-(1-carbamoylcycloheptyl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 599765
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NC1(C(=O)N)CCCCCC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NC1(CCCCCC1)C(=O)N
• InChI: InChI=1S/C19H24N4O3/c1-26-14-8-6-7-13(11-14)15-12-16(23-22-15)17(24)21-19(18(20)25)9-4-2-3-5-10-19/h6-8,11-12H,2-5,9-10H2,1H3,(H2,20,25)(H,21,24)(H,22,23)
• InChIKey: FWDGFVLVNVNUFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-carbamoylcycloheptyl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(1-carbamoylcycloheptyl)-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[1-(aminocarbonyl)cycloheptyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3453865
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2901013
• LogD (pH = 7.4): 2.2854018
• Log P: 2.2901788
• Molar Refractivity: 98.3872 cm^3
• Polarizability: 38.655422 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.89
• LOG S: -2.56
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 5