N-[1-({[(3S)-2-oxoazepan-3-yl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

• ChemBase ID: 549665
• Molecular Formular: C20H25N5O4
• Molecular Mass: 399.4436
• Monoisotopic Mass: 399.19065431
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N[C@H]1CCCCNC1=O)CCOc1ccccc1
• InChI: InChI=1S/C20H25N5O4/c26-18(9-11-29-16-6-2-1-3-7-16)23-15-12-22-25(13-15)14-19(27)24-17-8-4-5-10-21-20(17)28/h1-3,6-7,12-13,17H,4-5,8-11,14H2,(H,21,28)(H,23,26)(H,24,27)/t17-/m0/s1
• InChIKey: JNMUFDBJMVJSCJ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[(3S)-2-oxoazepan-3-yl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide
• IUPAC Traditional name: N-[1-({[(3S)-2-oxoazepan-3-yl]carbamoyl}methyl)pyrazol-4-yl]-3-phenoxypropanamide
• Synonyms: N-[1-(2-oxo-2-{[(3S)-2-oxo-3-azepanyl]amino}ethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.569976
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.24447104
• LogD (pH = 7.4): 0.24446107
• Log P: 0.2444885
• Molar Refractivity: 117.9802 cm^3
• Polarizability: 40.611027 Å^3
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.22
• LOG S: -2.92
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 8