N-(1H-indazol-5-yl)-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 532534
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: C(=O)(N1CCN(CCC1)CCCc1ccccc1)Nc1cc2c([nH]nc2)cc1
• Canonical SMILES: O=C(N1CCCN(CC1)CCCc1ccccc1)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C22H27N5O/c28-22(24-20-9-10-21-19(16-20)17-23-25-21)27-13-5-12-26(14-15-27)11-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-10,16-17H,4-5,8,11-15H2,(H,23,25)(H,24,28)
• InChIKey: RVQUVIQWHYIJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indazol-5-yl)-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(1H-indazol-5-yl)-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-1H-indazol-5-yl-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.113446
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.11117592
• LogD (pH = 7.4): 1.8566294
• Log P: 3.0126069
• Molar Refractivity: 114.2903 cm^3
• Polarizability: 43.88466 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.29
• LOG S: -4.76
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 5