1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(2-ethoxyethyl)-1,4-diazepan-6-ol

• ChemBase ID: 823327
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: n1c(cc([nH]1)CN1CC(CN(CC1)CCOCC)O)C1CC1
• Canonical SMILES: CCOCCN1CCN(CC(C1)O)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H28N4O2/c1-2-22-8-7-19-5-6-20(12-15(21)11-19)10-14-9-16(18-17-14)13-3-4-13/h9,13,15,21H,2-8,10-12H2,1H3,(H,17,18)
• InChIKey: FBBPLNOZNUXCSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(2-ethoxyethyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-4-(2-ethoxyethyl)-1,4-diazepan-6-ol
• Synonyms: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(2-ethoxyethyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.180422
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2897239
• LogD (pH = 7.4): -0.5280476
• Log P: 0.57661116
• Molar Refractivity: 87.961 cm^3
• Polarizability: 33.903976 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.3
• LOG S: -0.7
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 7