2,4-dimethyl-N-[1-(4-{[(3S)-2-oxoazepan-3-yl]carbamoyl}phenyl)-1H-pyrazol-4-yl]benzamide

• ChemBase ID: 342320
• Molecular Formular: C25H27N5O3
• Molecular Mass: 445.51358
• Monoisotopic Mass: 445.21138975
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)N[C@@H]2C(=O)NCCCC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C25H27N5O3/c1-16-6-11-21(17(2)13-16)24(32)28-19-14-27-30(15-19)20-9-7-18(8-10-20)23(31)29-22-5-3-4-12-26-25(22)33/h6-11,13-15,22H,3-5,12H2,1-2H3,(H,26,33)(H,28,32)(H,29,31)/t22-/m0/s1
• InChIKey: NGYPDMYIHYWZJT-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-[1-(4-{[(3S)-2-oxoazepan-3-yl]carbamoyl}phenyl)-1H-pyrazol-4-yl]benzamide
• IUPAC Traditional name: 2,4-dimethyl-N-[1-(4-{[(3S)-2-oxoazepan-3-yl]carbamoyl}phenyl)pyrazol-4-yl]benzamide
• Synonyms: 2,4-dimethyl-N-{1-[4-({[(3S)-2-oxo-3-azepanyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8104925
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2091386
• LogD (pH = 7.4): 3.2091472
• Log P: 3.2091475
• Molar Refractivity: 128.7015 cm^3
• Polarizability: 47.9082 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.96
• LOG S: -6.14
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5