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

• ChemBase ID: 547906
• Molecular Formular: C19H23N5O3S
• Molecular Mass: 401.48262
• Monoisotopic Mass: 401.15216062
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N[C@H]1CCCCNC1=O)CSc1ccccc1
• InChI: InChI=1S/C19H23N5O3S/c25-17(23-16-8-4-5-9-20-19(16)27)12-24-11-14(10-21-24)22-18(26)13-28-15-6-2-1-3-7-15/h1-3,6-7,10-11,16H,4-5,8-9,12-13H2,(H,20,27)(H,22,26)(H,23,25)/t16-/m0/s1
• InChIKey: DAOJPQACKRVSCM-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.392723
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.48201266
• LogD (pH = 7.4): 0.4819889
• Log P: 0.48203027
• Molar Refractivity: 119.7241 cm^3
• Polarizability: 41.11944 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.38
• LOG S: -3.19
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 7