4-(1H-pyrazol-3-yl)-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]benzamide

• ChemBase ID: 523800
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: C(=O)(NC1CCN(Cc2ccncc2)CCC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)NC1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H25N5O/c28-22(19-5-3-18(4-6-19)21-9-13-24-26-21)25-20-2-1-14-27(15-10-20)16-17-7-11-23-12-8-17/h3-9,11-13,20H,1-2,10,14-16H2,(H,24,26)(H,25,28)
• InChIKey: OXFGNZSWQKFJDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-3-yl)-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]benzamide
• IUPAC Traditional name: 4-(1H-pyrazol-3-yl)-N-[1-(pyridin-4-ylmethyl)azepan-4-yl]benzamide
• Synonyms: 4-(1H-pyrazol-3-yl)-N-[1-(4-pyridinylmethyl)-4-azepanyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4902523
• LogD (pH = 7.4): 1.2515317
• Log P: 2.4357913
• Molar Refractivity: 111.0361 cm^3
• Polarizability: 43.31797 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -1.91
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5